SCS-C007319
(1S,3R,6S,8S,11S,12E,15S)-6,11,15-trimethyl-3-(prop-1-en-2-yl)-7,16-dioxatricyclo[13.1.0.0^{6,8}]hexadec-12-en-11-ol
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Chemical Structure
![Structure of (1S,3R,6S,8S,11S,12E,15S)-6,11,15-trimethyl-3-(prop-1-en-2-yl)-7,16-dioxatricyclo[13.1.0.0^{6,8}]hexadec-12-en-11-ol](/scsmarinenp/static/images/structures/SCS-C007319.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
Sclerophytum pedunculatum
(soft coral)
Original source name: Sinularia pedunculata
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sarcophytidae
Genus
Sclerophytum
Species
Sclerophytum pedunculatum
South China Sea
DOI:
10.1016/s1875-5364(26)61191-0
· Chinese Journal of Natural Medicines
Drug-likeness (Lipinski Ro5)
Molecular Weight
320.5 Da
Threshold ≤ 500
ALogP
4.16
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O3
Molecular Weight:
320.4730 Da
SMILES:
C=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@](C)(O)/C=C/C[C@]2(C)O[C@H]2C1
InChIKey:
NALTZLBAHKEAKL-ITLOLVJKSA-N
InChI:
InChI=1S/C20H32O3/c1-14(2)15-7-12-20(5)16(22-20)8-11-18(3,21)9-6-10-19(4)17(13-15)23-19/h6,9,15-17,21H,1,7-8,10-13H2,2-5H3/b9-6+/t15-,16+,17+,18-,19+,20+/m1/s1
Calculated Properties
ALogP:
4.155 lipophilicity
TPSA:
45.29 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007319
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.