SCS-C006753
(2Z,6E)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
Pathway: Terpenoids
Superclass: Monoterpenoids
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
· deep-sea
DOI:
10.1038/s41429-020-00378-y
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
286.4 Da
Threshold ≤ 500
ALogP
1.63
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H26O5
Molecular Weight:
286.3680 Da
SMILES:
C/C(=C/C(=O)O)CC/C=C(\C)CCC(O)C(C)(O)CO
InChIKey:
ZLDYUMOPQLDZRB-XAGHOVOHSA-N
InChI:
InChI=1S/C15H26O5/c1-11(5-4-6-12(2)9-14(18)19)7-8-13(17)15(3,20)10-16/h5,9,13,16-17,20H,4,6-8,10H2,1-3H3,(H,18,19)/b11-5+,12-9-
Calculated Properties
ALogP:
1.628 lipophilicity
TPSA:
97.99 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
9
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006753
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Monoterpenoids
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.