Summary

IMPPAT Phytochemical identifier: IMPHY010395

Phytochemical name: 15alpha-Hydroxytomatidenol

Synonymous chemical names:
15alpha-hydroxytomatadenol, 15alpha-hydroxytomatidenol

External chemical identifiers:
CID:102093833, ZINC:ZINC000095912252

---

Chemical structure information

SMILES:
C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@H]1O)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C

InChI:
InChI=1S/C27H43NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h5,15-16,18-24,28-30H,6-14H2,1-4H3/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1

InChIKey:
NDRFXTSOOBKFGG-NFXUOIEBSA-N

DeepSMILES:
C[C@H]CC[C@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H][C@H]5O))[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C

Functional groups:
CC=C(C)C, CN[C@](C)(C)OC, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 3.04

---

Chemical structure download