SCS-C005358
dictyopterisin J
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | Stigmastane steroids
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
Dictyopteris undulata
(NA)
Kingdom
NA
Phylum
Ochrophyta
Class
Phaeophyceae
Order
Dictyotales
Family
Dictyotaceae
Genus
Dictyopteris
Species
Dictyopteris undulata
Zhanjiang
DOI:
10.1016/j.phytochem.2017.11.013
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
442.7 Da
Threshold ≤ 500
ALogP
6.09
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H46O3
Molecular Weight:
442.6800 Da
SMILES:
C=C[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey:
XIEMIGOEOXEUNT-VCSMOVLLSA-N
InChI:
InChI=1S/C29H46O3/c1-7-29(32,18(2)3)15-10-19(4)22-8-9-23-21-17-26(31)25-16-20(30)11-13-28(25,6)24(21)12-14-27(22,23)5/h7,16,18-19,21-24,26,31-32H,1,8-15,17H2,2-6H3/t19-,21+,22-,23+,24+,26-,27-,28-,29+/m1/s1
Calculated Properties
ALogP:
6.095 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8276 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005358
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Stigmastane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.