SCS-C004305
euplexaurene C
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Serrulatane and Biflorane diterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Euplexaura sp.
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Euplexauridae
Genus
Euplexaura
Species
NA
Weizhou Island
DOI:
10.1038/s41598-017-12841-2
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
286.5 Da
Threshold ≤ 500
ALogP
5.18
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H30O
Molecular Weight:
286.4590 Da
SMILES:
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H](C)[C@]23C(=O)C=C(C)[C@H]2[C@H]13
InChIKey:
MRNGUJFIOCNXRR-LBXNTXCASA-N
InChI:
InChI=1S/C20H30O/c1-12(2)7-6-8-13(3)16-10-9-15(5)20-17(21)11-14(4)18(20)19(16)20/h7,11,13,15-16,18-19H,6,8-10H2,1-5H3/t13-,15+,16-,18+,19+,20+/m1/s1
Calculated Properties
ALogP:
5.176 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004305
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Serrulatane and Biflorane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.