Summary

IMPPAT Phytochemical identifier: IMPHY009989

Phytochemical name: Physanol B

Synonymous chemical names:
3β-benzoyloxy-6-oxo-stigmast-7-ene-11α-ol (physanol b)

External chemical identifiers:
CID:102067219, ZINC:ZINC000255214779

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C

InChI:
InChI=1S/C36H52O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22-24,26,28-30,32-33,38H,7,13-19,21H2,1-6H3/t23-,24-,26+,28-,29+,30-,32-,33-,35+,36-/m1/s1

InChIKey:
HFJICIWUJLLENY-RQLGERNOSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C(C1)C(=O)C=C1C3CCCC3CCC12)c1ccccc1

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCC(OC(O)C3CCCCC3)CC12

Scaffold Graph level:
CC(CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21)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: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ecdysteroids, Stigmastane steroids

NP-Likeness score: 2.379

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Chemical structure download