SCS-C005401
(1R,6R,11R)-6-hydroxydolabella-3E,7E,12-trien-14-one
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Dolabellane 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
Stachybotrys chartarum
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Stachybotrys
Species
Stachybotrys chartarum
Zhanjiang
DOI:
10.1016/j.tet.2017.10.023
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
302.5 Da
Threshold ≤ 500
ALogP
4.60
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:
C20H30O2
Molecular Weight:
302.4600 Da
SMILES:
C/C1=C/[C@H](O)C/C(C)=C/C[C@@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC1
InChIKey:
HQCVRJOFBONDTQ-PVPRINCESA-N
InChI:
InChI=1S/C20H30O2/c1-13(2)17-12-19(22)20(5)9-8-15(4)11-16(21)10-14(3)6-7-18(17)20/h8,10,12-13,16,18,21H,6-7,9,11H2,1-5H3/b14-10-,15-8+/t16-,18-,20+/m0/s1
Calculated Properties
ALogP:
4.601 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005401
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Dolabellane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.