SCS-C006279
asperhiratine
Pathway: Terpenoids
Superclass: Steroids
Class: Ecdysteroids
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 hiratsukae
(SCSIO 7S2001)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus hiratsukae
South China Sea
DOI:
10.3390/md20020150
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
610.7 Da
Threshold ≤ 500
ALogP
3.37
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C35H46O9
Molecular Weight:
610.7440 Da
SMILES:
C[C@@H]1C(=O)OC[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C
InChIKey:
RCAUUNRRNQNDHA-RQYBLCPDSA-N
InChI:
InChI=1S/C35H46O9/c1-19-21(18-43-30(19)39)14-29(44-31(40)20-8-6-5-7-9-20)34(4,41)28-11-13-35(42)23-15-25(36)24-16-26(37)27(38)17-32(24,2)22(23)10-12-33(28,35)3/h5-9,15,19,21-22,24,26-29,37-38,41-42H,10-14,16-18H2,1-4H3/t19-,21+,22+,24-,26+,27-,28-,29+,32+,33+,34+,35-/m0/s1
Calculated Properties
ALogP:
3.367 lipophilicity
TPSA:
150.59 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
9
Rotatable Bonds:
6
Ring Count:
6
(1 aromatic)
Chiral Centers:
12
Fsp³:
0.6857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006279
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ecdysteroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.