Summary

IMPPAT Phytochemical identifier: IMPHY003802

Phytochemical name: Isosolaseaforthine

Synonymous chemical names:
isosolaseaforthine

External chemical identifiers:
CID:101324812, ZINC:ZINC000153007725

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Chemical structure information

SMILES:
N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@H](c1ncc(cc1O)C)C)O)C)C

InChI:
InChI=1S/C27H42N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h11,14,16-22,24,30-31H,5-10,12-13,28H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,24+,26+,27+/m1/s1

InChIKey:
JIQLKMRNGJKRJR-DVBLVXLUSA-N

DeepSMILES:
N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]cncccc6O)))C)))))C)))O))))C)))))))))C

Functional groups:
CN, CO, cO, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2CCC3C2CCC2C4CCCCC4CCC23)nc1

Scaffold Graph/Node level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1

Scaffold Graph level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)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: Pregnane steroids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.011

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Chemical structure download