SCS-C004891
dihydrobipolaroxin C
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eremophilane sesquiterpenoids
Glycoside
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.3390/molecules21040473
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
510.6 Da
Threshold ≤ 500
ALogP
2.68
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H38O7
Molecular Weight:
510.6270 Da
SMILES:
C=C(CO[C@]12C=C3C=C[C@H](O)[C@H](C)[C@@]3(C)C[C@@]1(O)C(=C)CO2)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C
InChIKey:
LDKGZUOCOKPVPT-BBNTYDIESA-N
InChI:
InChI=1S/C30H38O7/c1-17(28(34)15-26(5)19(3)23(31)9-7-21(26)11-25(28)33)13-36-30-12-22-8-10-24(32)20(4)27(22,6)16-29(30,35)18(2)14-37-30/h7-12,19-20,23-24,31-32,34-35H,1-2,13-16H2,3-6H3/t19-,20-,23-,24-,26+,27+,28+,29+,30-/m0/s1
Calculated Properties
ALogP:
2.680 lipophilicity
TPSA:
116.45 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
5
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.5667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004891
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eremophilane sesquiterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.