SCS-C002986
isodactyloxene A
Pathway: Terpenoids
Superclass: 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
Laurencia mariannensis
(marine red alga)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia mariannensis
Hainan Island
DOI:
10.1021/np070378b
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
220.4 Da
Threshold ≤ 500
ALogP
4.10
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O
Molecular Weight:
220.3560 Da
SMILES:
C=C[C@]1(C)CC[C@H]2C(C)=CC[C@@H](C)[C@]2(C)O1
InChIKey:
RZQBHTGTGZGNFA-BARDWOONSA-N
InChI:
InChI=1S/C15H24O/c1-6-14(4)10-9-13-11(2)7-8-12(3)15(13,5)16-14/h6-7,12-13H,1,8-10H2,2-5H3/t12-,13+,14-,15+/m1/s1
Calculated Properties
ALogP:
4.103 lipophilicity
TPSA:
9.23 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002986
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.