SCS-C000145
trans-4,5-dihydroxycorocalane
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cadinane sesquiterpenoids
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
Acanthella cavernosa
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Bubarida
Family
Dictyonellidae
Genus
Acanthella
Species
Acanthella cavernosa
Ximao Island
DOI:
10.3762/bjoc.18.91
· Beilstein Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.3 Da
Threshold ≤ 500
ALogP
2.85
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O2
Molecular Weight:
234.3390 Da
SMILES:
Cc1ccc(C(C)C)c2c1CC[C@@](C)(O)[C@@H]2O
InChIKey:
CODNRFYJXVEFBP-HUUCEWRRSA-N
InChI:
InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)14(16)13(11)12/h5-6,9,14,16-17H,7-8H2,1-4H3/t14-,15-/m1/s1
Calculated Properties
ALogP:
2.849 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000145
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cadinane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.