SCS-C004263
chartarlactam L
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
Stachybotrys chartarum
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Stachybotrys
Species
Stachybotrys chartarum
Weizhou Island
DOI:
10.1021/np400824u
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
767.0 Da
Threshold ≤ 500
ALogP
7.22
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
3 violations (MW, ALogP, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C46H58N2O8
Molecular Weight:
766.9760 Da
SMILES:
C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)/C(=C1\NC(=O)c2cc(O)c4c(c21)O[C@]1(C4)[C@H](C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]21C)NC3=O
InChIKey:
GGKMREPTLMOPBL-AMEVJUFYSA-N
InChI:
InChI=1S/C46H58N2O8/c1-21-9-11-29-41(3,4)31(51)13-15-43(29,7)45(21)19-25-27(49)17-23-33(37(25)55-45)35(47-39(23)53)36-34-24(40(54)48-36)18-28(50)26-20-46(56-38(26)34)22(2)10-12-30-42(5,6)32(52)14-16-44(30,46)8/h17-18,21-22,29-32,49-52H,9-16,19-20H2,1-8H3,(H,47,53)(H,48,54)/b36-35+/t21-,22-,29+,30+,31-,32-,43+,44+,45-,46-/m1/s1
Calculated Properties
ALogP:
7.224 lipophilicity
TPSA:
157.58 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
8
Rotatable Bonds:
0
Ring Count:
10
(2 aromatic)
Chiral Centers:
10
Fsp³:
0.6522 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004263
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.