Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012373

Phytochemical name: Marstenacigenin B

Synonymous chemical names:
marstenacigenin b

External chemical identifiers:
CID:CID_101694475, ZINC:ZINC000255246528

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]1(O)CC[C@@]2(O)[C@@H](OC(=O)c1ccccc1)C)C)O)C

InChI:
InChI=1S/C35H44O8/c1-22(42-29(37)23-10-6-4-7-11-23)33(39)18-19-35(41)32(33,3)28(43-30(38)24-12-8-5-9-13-24)21-27-31(2)16-15-26(36)20-25(31)14-17-34(27,35)40/h4-13,22,25-28,36,39-41H,14-21H2,1-3H3/t22-,25-,26-,27+,28+,31-,32+,33+,34-,35+/m0/s1

InChIKey:
NKZMHZRTSMJERA-RXXPBTNOSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@]5O)[C@@H]OC=O)cccccc6))))))))C))))))C)))))O)))))C

Functional groups:
CO, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCC2C3CCC4CCCCC4C3CC(OC(=O)c3ccccc3)C12)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCC2C3CCC4CCCCC4C3CC(OC(O)C3CCCCC3)C12)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC2C3CCC4CCCCC4C3CC(CC(C)C3CCCCC3)C12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.108

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Chemical structure download