Summary

IMPPAT Phytochemical identifier: IMPHY009120

Phytochemical name: Withametelin B

Synonymous chemical names:
withametelin b

External chemical identifiers:
CID:14283157, ZINC:ZINC000034264795

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Chemical structure information

SMILES:
O[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2(C1=CC=CC2=O)C)[C@@H]1CO[C@@]2(C[C@H]1OC(=O)C2=C)C

InChI:
InChI=1S/C28H36O5/c1-15-25(31)33-23-13-27(15,3)32-14-17(23)19-9-8-18-16-12-22(29)21-6-5-7-24(30)28(21,4)20(16)10-11-26(18,19)2/h5-7,16-20,22-23,29H,1,8-14H2,2-4H3/t16-,17-,18-,19+,20-,22+,23+,26-,27+,28+/m0/s1

InChIKey:
QPLUDFDGIREYAS-YDYFGYSESA-N

DeepSMILES:
O[C@@H]C[C@H][C@@H]CC[C@@H][C@@]5C)CC[C@@H]9[C@@]C%13=CC=CC6=O))))))C))))))[C@@H]CO[C@@]C[C@H]6OC=O)C6=C))))))C

Functional groups:
C=C(C)C(=O)OC, CC1=CC=CC(=O)C1, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC1OCC2C1CCC2C3CCC4=CC=CC(=O)C4C3CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CCC2CCCC(O)C21

Scaffold Graph level:
CC1CC2CC(CCC2C2CCC3C2CCC2C3CCC3CCCC(C)C32)C1C

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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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.209

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Chemical structure download