Summary

IMPPAT Phytochemical identifier: IMPHY003989

Phytochemical name: (2R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

Synonymous chemical names:
22-deoxocucurbitacin d, 22-deoxocucurbitacin-d, 22-doxocucurbitacin d, cucurbitacin d,22-deoxo

External chemical identifiers:
CID:101280199, ZINC:ZINC000255219615

---

Chemical structure information

SMILES:
O[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C

InChI:
InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18-21,23,31-32,35-36H,11,13-16H2,1-8H3/b12-9+/t18-,19-,20-,21+,23+,27+,28-,29+,30+/m1/s1

InChIKey:
IJFYQSUPMMVTOA-KUEPKPSOSA-N

DeepSMILES:
O[C@@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cucurbitacins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 3.165

---

Chemical structure download