Territrem B - ≥95% , CAS No.70407-20-4

CAS: 70407-20-4 Cat. No.: T276287 Molecular Weight: 526.57 PubChem CID: 114734

GRADE & PURITY ≥95%

Synonyms

SCHEMBL2379608 | TERRITREMB(RG) | (4aR,6aR,12aS,12bS)-4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-1,11(5H)-dione | HY-126765 | BDBM50089616 | 4H,11H-Naphtho(2,1-b)

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

SCHEMBL2379608 | TERRITREMB(RG) | (4aR, 6aR, 12aS, 12bS)-4a, 6, 6a, 12, 12a, 12b-hexahydro-4a, 12a-dihydroxy-4, 4, 6a, 12b-tetramethyl-9-(3, 4, 5-trimethoxyphenyl)-4H, 11H-naphtho[2, 1-b]pyrano[3, 4-e]pyran-1, 11(5H)-dione | HY-126765 | BDBM50089616 | 4H, 11H-Naphtho(2, 1-b)

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Potent and selective irreversible AChE inhibitor (IC 50 = 8 nM). Binds to the P-site and A-site of AChE. Potentiates ACh-induced neuronal current. Shows antifungal and cholinergic effects in vivo . Orally active.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)C)O)C)C
• IUPAC Name: (1S,2S,7R,10R)-1,7-dihydroxy-2,6,6,10-tetramethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
• InChIKey: PBXNNDFKPQPJBB-VJLHXPKFSA-N
• INCHI: 1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
• Isomeric SMILES: C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)(C(=O)C=CC3(C)C)C)O
• PubChem CID: 114734
• Molecular Weight: 526.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Naphthalenes Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Cyclohexenones Alkyl aryl ethers Vinylogous esters Tertiary alcohols Heteroaromatic compounds Lactones Cyclic alcohols and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Naphthalene - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Cyclohexenone - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Vinylogous ester - Cyclic alcohol - Heteroaromatic compound - Tertiary alcohol - Lactone - Ketone - Ether - Oxacycle - Alcohol - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (4 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Soat1 Acyl coenzyme A:cholesterol acyltransferase 1 (295 Activities)

Discover Target: Soat1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 526.600 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 526.22 Da
• Monoisotopic Mass: 526.22 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1