Summary

IMPPAT Phytochemical identifier: IMPHY002318

Phytochemical name: Albigenin

Synonymous chemical names:
albigenin

External chemical identifiers:
CID:101280261

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Chemical structure information

SMILES:
O=C1C[C@]2(C)C(=C3[C@@H]1CCC(C3)(C)C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C29H46O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h18,22-24,31H,8-17H2,1-7H3/t18-,22-,23+,24-,27-,28+,29+/m0/s1

InChIKey:
KEBNFNINPQTCOU-AQWYDMDASA-N

DeepSMILES:
O=CC[C@]C)C=C[C@@H]6CCCC6)C)C))))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(=C3CCCCC13)CCC1C3CCCCC3CCC21

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12

Scaffold Graph level:
CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.756

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Chemical structure download