SCS-C008180
A201A-C
Glycoside
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
Marinactinospora thermotolerans SCSIO 00652
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Streptosporangiales
Family
Nocardiopsidaceae
Genus
Marinactinospora
Species
Marinactinospora thermotolerans
South China Sea
DOI:
10.1021/acssynbio.2c00362
· ACS Synthetic Biology
Drug-likeness (Lipinski Ro5)
Molecular Weight
818.8 Da
Threshold ≤ 500
ALogP
-1.83
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
20
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C37H50N6O15
Molecular Weight:
818.8340 Da
SMILES:
CO/C(CO[C@H]1O[C@H](CO)[C@@H](OC)[C@H](OC)[C@@H]1O)=C1\O[C@@H](Oc2ccc(/C=C(\C)C(=O)N[C@H]3[C@@H](O)[C@H](n4cnc5c(N(C)C)ncnc54)O[C@@H]3CO)cc2)[C@@H](O)[C@@H]1O
InChIKey:
CMTHZOAOCRDPGY-KWNMBVOFSA-N
InChI:
InChI=1S/C37H50N6O15/c1-17(34(50)41-23-20(12-44)56-35(25(23)46)43-16-40-24-32(42(2)3)38-15-39-33(24)43)11-18-7-9-19(10-8-18)55-37-27(48)26(47)29(58-37)22(51-4)14-54-36-28(49)31(53-6)30(52-5)21(13-45)57-36/h7-11,15-16,20-21,23,25-28,30-31,35-37,44-49H,12-14H2,1-6H3,(H,41,50)/b17-11+,29-22-/t20-,21-,23-,25-,26+,27+,28+,30-,31-,35-,36+,37-/m1/s1
Calculated Properties
ALogP:
-1.829 lipophilicity
TPSA:
271.16 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
20
Rotatable Bonds:
15
Ring Count:
6
(3 aromatic)
Chiral Centers:
12
Fsp³:
0.5676 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008180
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.