SCS-C001667
(1S,2E,4S,7E,11E)-2,7,11-cembratriene-4-ol
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
290.5 Da
Threshold ≤ 500
ALogP
5.81
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H34O
Molecular Weight:
290.4910 Da
SMILES:
C/C1=C\CC[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIKey:
YAPXSYXFLHDPCK-ZNHPEVNCSA-N
InChI:
InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+/t19-,20+/m1/s1
Calculated Properties
ALogP:
5.813 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001667
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.