Summary

IMPPAT Phytochemical identifier: IMPHY009229

Phytochemical name: Scutegalin B

Synonymous chemical names:
scutegalin b

External chemical identifiers:
CID:44558986, ChEMBL:CHEMBL452746, ZINC:ZINC000044307558

---

Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@H]1O[C@@H]2C[C@H]3[C@@]1([C@@H](OC(=O)C)[C@H](O)[C@H]([C@]3(C)CC[C@H]1CCO[C@H]1O)C)[C@@]1(C2)OC1)C

InChI:
InChI=1S/C27H40O9/c1-6-14(2)22(30)36-24-27-19(11-18(35-24)12-26(27)13-33-26)25(5,9-7-17-8-10-32-23(17)31)15(3)20(29)21(27)34-16(4)28/h6,15,17-21,23-24,29,31H,7-13H2,1-5H3/b14-6+/t15-,17+,18-,19-,20-,21+,23-,24-,25+,26+,27+/m1/s1

InChIKey:
YBXJRCICJBWNDE-XSBFJPEBSA-N

DeepSMILES:
C/C=C/C=O)O[C@H]O[C@@H]C[C@H][C@@]6[C@@H]OC=O)C)))[C@H]O)[C@H][C@]6C)CC[C@H]CCO[C@H]5O)))))))))C))))[C@@]C6)OC3)))))))))))C

Functional groups:
C/C=C(C)C(=O)O[C@H](C)OC, CC(=O)OC, CO, CO[C@H](C)O, C[C@@]1(C)CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC(CCC2CCOC2)C2CC3CC4(CO4)C2(C1)CO3

Scaffold Graph/Node level:
C1CC(CCC2CCOC2)C2CC3CC4(CO4)C2(C1)CO3

Scaffold Graph level:
C1CCC(CCC2CCCC34CCC(CC23)CC42CC2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.509

---

Chemical structure download