Macranthoidin A - 10mM in DMSO , CAS No.140360-29-8

CAS: 140360-29-8 Cat. No.: M421509 분자식: C₅₉H₉₆O₂₇ 분자량: 1237.38 PubChem CID: 14564503

등급 & 순도 10mM in DMSO

Synonyms

Q27271506 | Macranthoidin A | CCG-270663 | Olean-12-en-28-oic acid, 3-[(O-beta-D-glucopyranosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alph

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Macranthoidin A, found in the herbs of Lonicera japonica Thunb., has anti-inflammation activity.

사양

동의어

Q27271506 | Macranthoidin A | CCG-270663 | Olean-12-en-28-oic acid, 3-[(O-beta-D-glucopyranosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alph

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

-2.162

HBD 수

16

회전 가능한 결합

15

이름과 식별자

Pubchem Sid

528765584

정식 스마일

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O

IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

InChIKey

VUEGHZSQVJADCO-UGZFTLGKSA-N

INCHI

1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1

이성체 SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

PubChem CID

14564503

분자량

1237.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Terpene glycosides
        • Level5 Triterpene glycosides
          • Level6 Triterpene saponins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids Oligosaccharides Steroids and steroid derivatives O-glycosyl compounds Oxanes Secondary alcohols Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - Oligosaccharide - Steroid - Glycosyl compound - O-glycosyl compound - Oxane - Secondary alcohol - Carboxylic acid ester - Oxacycle - Polyol - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Primary alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
• 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

화학 및 물리적 특성

• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 80.8159175031114
• 물(mg/mL) 최대 용해도: 100
• 물(mM) 최대 용해도: 80.8159175031114
• 분자량: 1237.400 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 27
• Rotatable Bond Count: 15
• Exact Mass: 1236.61 Da
• Monoisotopic Mass: 1236.61 Da
• Topological Polar Surface Area: 433.000 Ų
• Heavy Atom Count: 86
• Formal Charge: 0
• Complexity: 2390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 33
• 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