Summary

IMPPAT Phytochemical identifier: IMPHY009028

Phytochemical name: Podolactone D

Synonymous chemical names:
podolactone d

External chemical identifiers:
CID:101235519

---

Chemical structure information

SMILES:
CS(=O)C[C@@]([C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)CC=C3)C)(O)C

InChI:
InChI=1S/C20H24O7S/c1-17-6-5-7-18(2)13(17)12(26-16(18)22)14-20(27-14)10(17)8-11(21)25-15(20)19(3,23)9-28(4)24/h5,7-8,12-15,23H,6,9H2,1-4H3/t12-,13+,14+,15+,17+,18-,19-,20-,28?/m0/s1

InChIKey:
JBOCKXJDIJBMIP-ATUGAVKGSA-N

DeepSMILES:
CS=O)C[C@@][C@H]OC=O)C=C[C@@]6O[C@@H]3[C@H]OC=O)[C@@][C@H]5[C@]%10C)CC=C6)))))C)))))))))))))O)C

Functional groups:
CC1=CC(=O)OC[C@]12O[C@@H]2C, CC=CC, CO, COC(C)=O, CS(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CC=CC4C(=O)OC(C43)C3OC23CO1

Scaffold Graph/Node level:
OC1CC2C3CCCC4C(O)OC(C43)C3OC23CO1

Scaffold Graph level:
CC1CCC23CC2C2CC(C)C4CCCC(C42)C3C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Nagilactone diterpenoids

NP-Likeness score: 3.484

---

Chemical structure download