Summary

IMPPAT Phytochemical identifier: IMPHY010687

Phytochemical name: Isowithametelin

Synonymous chemical names:
isowithametelin

Chemical structure information

SMILES:
O=C1O[C@@H]2C[C@@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)CC=C2

InChI:
InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5-6,8,18-23H,1,7,9-15H2,2-4H3/t18-,19-,20-,21+,22-,23+,26-,27+,28-/m0/s1

InChIKey:
VBBDZLMGTFRWPP-BLLVYBCKSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC1OCC2C1CCC2C3CC=C4C=CCC(=O)C4C3CCC12

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

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

---

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: 3.174

---

Chemical structure download