Summary

IMPPAT Phytochemical identifier: IMPHY010711

Phytochemical name: Nic 7

Synonymous chemical names:
nic 7

Chemical structure information

SMILES:
C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)[C@@H]1O[C@@H](O)[C@@]2([C@@](C1)(C)O2)C

InChI:
InChI=1S/C28H38O7/c1-13(17-12-24(2)27(5,35-24)23(31)33-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,32)22-21(20)34-22/h6-7,13-17,20-23,31-32H,8-12H2,1-5H3/t13-,14+,15-,16-,17+,20-,21-,22-,23+,24-,25+,26-,27+,28-/m0/s1

InChIKey:
VONSLYSEUXFYLE-MHZAVDTFSA-N

DeepSMILES:
C[C@@H][C@H]CC[C@@H][C@]5C)C=O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))[C@@H]O[C@@H]O)[C@@][C@@]C6)C)O3))C

Functional groups:
CC(C)=O, CC=CC(C)=O, CO, C[C@@H]1O[C@@H]1C, C[C@]12CCO[C@@H](O)[C@@]1(C)O2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3C(=O)C=CCC3C3OC3C2C2CCC(CC3CC4OC4CO3)C12

Scaffold Graph/Node level:
OC1CC2C3C(O)CCCC3C3OC3C2C2CCC(CC3CC4OC4CO3)C12

Scaffold Graph level:
CC1CC2C3C(C)CCCC3C3CC3C2C2CCC(CC3CCC4CC4C3)C12

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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: Ergostane steroids

NP-Likeness score: 3.606

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Chemical structure download