Summary

IMPPAT Phytochemical identifier: IMPHY001192

Phytochemical name: (1S,2R,5S,8S,9S,12S,13R,14R,15R,16R,17S,19S,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione

Synonymous chemical names:
anabsin

External chemical identifiers:
CID:102054563

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Chemical structure information

SMILES:
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@@]42[C@H]2OC(=O)[C@H]([C@@H]2CC[C@@]3(O[C@@]4([C@@H]1O)C)C)C)(C)O

InChI:
InChI=1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18+,19-,20-,21-,22-,23+,24-,27-,28-,29+,30-/m0/s1

InChIKey:
OVZIMEDUADJHPN-DNTWSTMTSA-N

DeepSMILES:
C[C@@H]C=O)O[C@H][C@H]5CC[C@][C@H]C7=CC)[C@H][C@@H]5[C@@H][C@@H][C@]5[C@H]OC=O)[C@H][C@@H]5CC[C@@]%10O[C@@]%11[C@@H]%14O))C)))C)))))C)))))))))))))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C(=CC4C3C3CC5OC6CCC7CC(=O)OC7C54C63)C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3C(CC4C3C3CC5OC6CCC7CC(O)OC7C54C63)C2O1

Scaffold Graph level:
CC1CC2CCCC3C(CC4C3C3CC5CC6CCC7CC(C)CC7C54C63)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.882

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Chemical structure download