SCS-C004469
menverin H
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eremophilane sesquiterpenoids
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
Menella kanisa
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Menella
Species
Menella kanisa
South China Sea
DOI:
10.1002/hlca.201400301
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
412.4 Da
Threshold ≤ 500
ALogP
3.25
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H24O7
Molecular Weight:
412.4380 Da
SMILES:
CO[C@]12C[C@@H](C)[C@@]34O[C@@H]3C[C@](C)(Oc3ccc(C(=O)O)cc3)C4=CC1=C(C)C(=O)O2
InChIKey:
ZWMRAZMLBPQSEM-XONGGUBJSA-N
InChI:
InChI=1S/C23H24O7/c1-12-10-22(27-4)16(13(2)20(26)30-22)9-17-21(3,11-18-23(12,17)29-18)28-15-7-5-14(6-8-15)19(24)25/h5-9,12,18H,10-11H2,1-4H3,(H,24,25)/t12-,18-,21+,22+,23+/m1/s1
Calculated Properties
ALogP:
3.246 lipophilicity
TPSA:
94.59 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
5
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.4783 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004469
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eremophilane sesquiterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.