Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018053

Phytochemical name: Occidentalol acetate

Synonymous chemical names:
Occidentalol acetate

Chemical structure information

SMILES:
C#COC([C@@H]1CC[C@H]2[C@@H](C1)C(=CC=C2)C)(C)C

InChI:
InChI=1S/C16H22O/c1-5-17-16(3,4)14-10-9-13-8-6-7-12(2)15(13)11-14/h1,6-8,13-15H,9-11H2,2-4H3/t13-,14+,15-/m0/s1

InChIKey:
RDKJKQONFAQCNP-ZNMIVQPWSA-N

DeepSMILES:
C#COC[C@@H]CC[C@H][C@@H]C6)C=CC=C6)))C)))))))C)C

Functional groups:
C#COC, CC1=CC=CCC1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2C=C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

---

Chemical classification

NP-Likeness score: 1.403

---

Chemical structure download