SCS-C004323
chartarlactam D
Pathway: Terpenoids
Superclass: Meroterpenoids
Class: Spriromeroterpenoids | Tetraketide meroterpenoids
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
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
547.6 Da
Threshold ≤ 500
ALogP
1.02
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C29H41NO9
Molecular Weight:
547.6450 Da
SMILES:
C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c(c1O2)CNC3=O
InChIKey:
MRDTZTOWXPWUHM-ISWHWHLFSA-N
InChI:
InChI=1S/C29H41NO9/c1-13-5-6-19-27(2,3)20(32)7-8-28(19,4)29(13)10-15-17(9-14-16(24(15)39-29)11-30-25(14)36)37-26-23(35)22(34)21(33)18(12-31)38-26/h9,13,18-23,26,31-35H,5-8,10-12H2,1-4H3,(H,30,36)/t13-,18-,19+,20-,21-,22+,23-,26+,28+,29-/m1/s1
Calculated Properties
ALogP:
1.016 lipophilicity
TPSA:
157.94 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
9
Rotatable Bonds:
3
Ring Count:
6
(1 aromatic)
Chiral Centers:
10
Fsp³:
0.7586 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004323
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Spriromeroterpenoids
Tetraketide meroterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.