Summary

IMPPAT Phytochemical identifier: IMPHY013641

Phytochemical name: Heminine

Synonymous chemical names:
heminine

External chemical identifiers:
CID:102014181, ZINC:ZINC000255208895

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Chemical structure information

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

InChI:
InChI=1S/C34H56O9/c1-18(35)23-11-14-34(38)25-8-7-21-15-22(9-12-32(21,4)24(25)10-13-33(23,34)5)42-28-16-26(36)31(20(3)41-28)43-29-17-27(39-6)30(37)19(2)40-29/h7,18-20,22-31,35-38H,8-17H2,1-6H3/t18-,19+,20+,22-,23+,24-,25+,26-,27-,28-,29-,30+,31+,32-,33+,34-/m0/s1

InChIKey:
FCZFGBTYSWHVDC-FCYRYTBPSA-N

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

Functional groups:
CC=C(C)C, CO, COC, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.647

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Chemical structure download