SCS-C004814
trienomycin H
Pathway: Polyketides
Superclass: Macrolides
Class: Ansa macrolides
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
Ochrobactrum sp.
(NA)
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Alphaproteobacteria
Order
Hyphomicrobiales
Family
Brucellaceae
Genus
Ochrobactrum
Species
NA
South China Sea
DOI:
10.3390/md16080282
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
554.7 Da
Threshold ≤ 500
ALogP
4.12
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H42N2O7
Molecular Weight:
554.6840 Da
SMILES:
CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(C)=O)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1
InChIKey:
XABMJNPASAJFSG-FDHQVLIZSA-N
InChI:
InChI=1S/C31H42N2O7/c1-20-12-11-13-24-16-25(18-26(35)17-24)33-29(36)19-27(39-5)14-9-7-6-8-10-15-28(21(2)30(20)37)40-31(38)22(3)32-23(4)34/h6-10,12,14,16-18,21-22,27-28,30,35,37H,11,13,15,19H2,1-5H3,(H,32,34)(H,33,36)/b7-6+,10-8+,14-9+,20-12-/t21-,22+,27-,28-,30-/m0/s1
Calculated Properties
ALogP:
4.120 lipophilicity
TPSA:
134.19 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
2
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.4516 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004814
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Ansa macrolides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.