SCS-C001979
asperindole C
Pathway: Alkaloids | Terpenoids
Superclass: Tryptophan alkaloids
Class: Indole-Diterpenoid alkaloids (Penitrems)
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
Aspergillus candidus SCSIO 41234
(Aspergillus)
Original source name: Aspergillus candidus SCSIO41234
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus candidus
Guangxi coast
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
612.1 Da
Threshold ≤ 500
ALogP
4.84
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C33H38ClNO8
Molecular Weight:
612.1000 Da
SMILES:
CC(=O)OC(C)(C)C(=O)O[C@@]1(C)CO[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5Cc6c([nH]c7cc(Cl)ccc67)[C@@]54C)C2=CC(=O)[C@@H]1O3
InChIKey:
WDGFSNBUWSQZCQ-JSGVMICJSA-N
InChI:
InChI=1S/C33H38ClNO8/c1-17(36)41-28(2,3)27(38)43-29(4)16-40-33-12-11-30(5)31(6)18(9-10-32(30,39)24(33)15-23(37)26(29)42-33)13-21-20-8-7-19(34)14-22(20)35-25(21)31/h7-8,14-15,18,26,35,39H,9-13,16H2,1-6H3/t18-,26-,29-,30+,31+,32+,33+/m0/s1
Calculated Properties
ALogP:
4.841 lipophilicity
TPSA:
124.15 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
8
Rotatable Bonds:
3
Ring Count:
7
(2 aromatic)
Chiral Centers:
7
Fsp³:
0.6061 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001979
NPClassifier Pathway:
Alkaloids
Terpenoids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Indole-Diterpenoid alkaloids (Penitrems)
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.