SCS-C008369
humilisin E
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Dolabellane diterpenoids
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
Sinularia humilis
(NA)
Original source name: Sinularia humilis | S. humilis
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia humilis
South China Sea
DOI:
10.1021/acs.joc.0c02742
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
304.5 Da
Threshold ≤ 500
ALogP
4.32
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O2
Molecular Weight:
304.4740 Da
SMILES:
C/C1=C/[C@@H]2[C@@H](C[C@]3(C)O[C@H]3CC1)[C@H]1[C@]2(C(C)C)CC[C@@]1(C)O
InChIKey:
UBOLJKPKFGFAHP-RDFSOPNQSA-N
InChI:
InChI=1S/C20H32O2/c1-12(2)20-9-8-18(4,21)17(20)14-11-19(5)16(22-19)7-6-13(3)10-15(14)20/h10,12,14-17,21H,6-9,11H2,1-5H3/b13-10-/t14-,15-,16+,17-,18-,19+,20+/m1/s1
Calculated Properties
ALogP:
4.324 lipophilicity
TPSA:
32.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.9000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008369
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Dolabellane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.