Summary

IMPPAT Phytochemical identifier: IMPHY002153

Phytochemical name: Amarasterone A

Synonymous chemical names:
amarasterone a

External chemical identifiers:
CID:101297611

---

Chemical structure information

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

InChI:
InChI=1S/C29H48O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,16-18,20,22-25,30,32-36H,6-11,13-15H2,1-5H3/t16?,17-,18+,20+,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1

InChIKey:
GTRXMTZSWNWUAX-YAUYKCKZSA-N

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

Functional groups:
CC(C)=CC(C)=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCC3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ecdysteroids

NP-Likeness score: 3.535

---

Chemical structure download