SCS-C003309
(3S,4S)-1,4-dimethyl-4-[(1E,3E)-4-[(1R)-4-methylcyclohex-3-en-1-yl]penta-1,3-dienyl]-3-[(E)-2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-1-enyl]cyclohexene
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Chemical Structure
![Structure of (3S,4S)-1,4-dimethyl-4-[(1E,3E)-4-[(1R)-4-methylcyclohex-3-en-1-yl]penta-1,3-dienyl]-3-[(E)-2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-1-enyl]cyclohexene](/scsmarinenp/static/images/structures/SCS-C003309.png)
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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
Lipastrotethya ana
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tethyida
Family
Tethyidae
Genus
Lipastrotethya
Species
Lipastrotethya ana
Hainan Island
DOI:
10.1016/j.tet.2007.08.028
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
404.7 Da
Threshold ≤ 500
ALogP
9.29
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H44
Molecular Weight:
404.6820 Da
SMILES:
CC1=CC[C@H](/C(C)=C/C=C/[C@]2(C)CCC(C)=C[C@H]2/C=C(\C)[C@H]2CC=C(C)CC2)CC1
InChIKey:
GFNIWJNBRRFVIS-YJDKPHDYSA-N
InChI:
InChI=1S/C30H44/c1-22-9-13-27(14-10-22)25(4)8-7-18-30(6)19-17-24(3)20-29(30)21-26(5)28-15-11-23(2)12-16-28/h7-9,11,18,20-21,27-29H,10,12-17,19H2,1-6H3/b18-7+,25-8+,26-21+/t27-,28-,29-,30+/m0/s1
Calculated Properties
ALogP:
9.291 lipophilicity
TPSA:
0.00 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
5
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003309
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.