Summary

IMPPAT Phytochemical identifier: IMPHY000717

Phytochemical name: Coagulin Q

Synonymous chemical names:
coagulin q

External chemical identifiers:
CID:10100411, ZINC:ZINC000255278002

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@]([C@H]3CC(=C(C(=O)O3)C)C)(O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H52O10/c1-16-12-26(44-30(40)17(16)2)34(5,41)24-9-8-21-20-7-6-18-13-19(42-31-29(39)28(38)27(37)23(15-35)43-31)14-25(36)33(18,4)22(20)10-11-32(21,24)3/h6,19-29,31,35-39,41H,7-15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34-/m1/s1

InChIKey:
WSFLPTOSTIDHOC-PUBYPCKASA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@][C@H]CC=CC=O)O6))C))C))))O)C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC1=C(C)C(=O)OCC1, CC=C(C)C, CO, CO[C@@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4=CCC23)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)C1

---

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: 3.098

---

Chemical structure download