SCS-C005363
stachybonoid F
Pathway: Terpenoids
Superclass: Meroterpenoids | Sesquiterpenoids
Class: Drimane sesquiterpenoids | Spriromeroterpenoids | Tetraketide meroterpenoids
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
Zhanjiang
DOI:
10.1039/c7ra09859f
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
485.6 Da
Threshold ≤ 500
ALogP
4.21
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C28H39NO6
Molecular Weight:
485.6200 Da
SMILES:
COC(=O)CCCN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O
InChIKey:
DPLMOSJQNNREIB-SELUXCBJSA-N
InChI:
InChI=1S/C28H39NO6/c1-16-8-9-21-26(2,3)22(31)10-11-27(21,4)28(16)14-18-20(30)13-17-19(24(18)35-28)15-29(25(17)33)12-6-7-23(32)34-5/h13,16,21-22,30-31H,6-12,14-15H2,1-5H3/t16-,21+,22-,27+,28-/m1/s1
Calculated Properties
ALogP:
4.208 lipophilicity
TPSA:
96.30 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
5
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005363
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
Sesquiterpenoids
NPClassifier Class:
Drimane sesquiterpenoids
Spriromeroterpenoids
Tetraketide meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.