SCS-C001678
(+)-marasol
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sarcophyton glaucum
(NA)
Original source name: Sarcophyton glaucum | S. glaucum
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton glaucum
South China Sea
· -20 m
DOI:
10.1016/j.bmc.2021.116139
· Bioorganic & Medicinal Chemistry
Sinularia scabra
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia scabra
Xigu Island
DOI:
10.1016/j.bmc.2019.06.030
· Bioorganic & Medicinal Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
304.5 Da
Threshold ≤ 500
ALogP
4.94
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O2
Molecular Weight:
304.4740 Da
SMILES:
C/C1=C\CC[C@@](C)(O)[C@@H]2C=C(C(C)C)[C@H](C/C(C)=C/CC1)O2
InChIKey:
YMMVBEODHQISIY-OUDMKVOESA-N
InChI:
InChI=1S/C20H32O2/c1-14(2)17-13-19-20(5,21)11-7-10-15(3)8-6-9-16(4)12-18(17)22-19/h9-10,13-14,18-19,21H,6-8,11-12H2,1-5H3/b15-10+,16-9+/t18-,19-,20+/m0/s1
Calculated Properties
ALogP:
4.944 lipophilicity
TPSA:
29.46 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001678
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.