Summary

IMPPAT Phytochemical identifier: IMPHY006820

Phytochemical name: Myricolal

Synonymous chemical names:
myricolal

External chemical identifiers:
CID:12313054

---

Chemical structure information

SMILES:
O=C[C@@]12CC=C3[C@@]([C@@H]2CC(CC1)(C)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,19-21,23-24,32H,8-9,11-18H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30+/m0/s1

InChIKey:
IFVLEXPVJXHCAY-MERAADFYSA-N

DeepSMILES:
O=C[C@]CC=C[C@@][C@@H]6CCCC%10))C)C))))C)CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Taraxerane triterpenoids

NP-Likeness score: 2.993

---

Chemical structure download