SCS-C008177
A201A
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)
Original source name: Marinactinospora thermotolerans SCSIO 00652 | MGCEP 1.0
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
802.8 Da
Threshold ≤ 500
ALogP
-0.80
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
19
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C37H50N6O14
Molecular Weight:
802.8350 Da
SMILES:
CO/C(CO[C@H]1O[C@H](C)[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:
HELPZWNRUYNCJQ-KLBOBXLXSA-N
InChI:
InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-/t18-,21-,23-,25-,26-,27+,28+,29-,31-,35-,36+,37-/m1/s1
Calculated Properties
ALogP:
-0.802 lipophilicity
TPSA:
250.93 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
19
Rotatable Bonds:
14
Ring Count:
6
(3 aromatic)
Chiral Centers:
12
Fsp³:
0.5676 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008177
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.