Summary

IMPPAT Phytochemical identifier: IMPHY005173

Phytochemical name: (4aS,6aR,6aR,6bR,7R,8aR,9R,10R,11R,12aR,14bS)-7,10,11-trihydroxy-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-carboxylic acid

Synonymous chemical names:
bellericagenin a

External chemical identifiers:
CID:21726781, ZINC:ZINC000143937120

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Chemical structure information

SMILES:
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1C[C@@H](O)[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C

InChI:
InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)14-25)7-8-20-26(3)15-19(32)23(34)27(4,16-31)21(26)13-22(33)29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21+,22+,23-,26+,27-,28+,29-,30-/m0/s1

InChIKey:
ALRKHWWSWMFBNQ-HFMPVVHUSA-N

DeepSMILES:
OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6C[C@@H]O)[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C

Functional groups:
CC(=O)O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.321

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Chemical structure download