SCS-C004925
(1S,4S,5S,9R)-8-(hydroxymethyl)-4-(1-hydroxypropan-2-yl)-1-methylspiro[4.5]dec-7-en-9-ol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Acorane sesquiterpenoids
Chemical Structure
![Structure of (1S,4S,5S,9R)-8-(hydroxymethyl)-4-(1-hydroxypropan-2-yl)-1-methylspiro[4.5]dec-7-en-9-ol](/scsmarinenp/static/images/structures/SCS-C004925.png)
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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
Peroneutypa scoparia
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Diatrypaceae
Genus
Peroneutypa
Species
Peroneutypa scoparia
South China Sea
DOI:
10.1002/hlca.201100275
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
254.4 Da
Threshold ≤ 500
ALogP
1.72
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H26O3
Molecular Weight:
254.3700 Da
SMILES:
CC(CO)[C@@H]1CC[C@H](C)[C@@]12CC=C(CO)[C@H](O)C2
InChIKey:
ZROMKBZACQHABO-PCXPMXOESA-N
InChI:
InChI=1S/C15H26O3/c1-10(8-16)13-4-3-11(2)15(13)6-5-12(9-17)14(18)7-15/h5,10-11,13-14,16-18H,3-4,6-9H2,1-2H3/t10?,11-,13-,14+,15-/m0/s1
Calculated Properties
ALogP:
1.721 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004925
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Acorane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.