SCS-C004453

Δ9(12)-capnellene-3β,8β,10α-triol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Capnellane sesquiterpenoids

Chemical Structure

Structure of Δ9(12)-capnellene-3β,8β,10α-triol

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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.

Download: SDF SMILES

Source Information

Capnella imbricata (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Capnellidae Genus Capnella Species Capnella imbricata

South China Sea

DOI: 10.1016/0040-4020(77)88001-0 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.4 Da

Threshold ≤ 500

ALogP

1.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O3

Molecular Weight:

252.3540 Da

SMILES:

C=C1[C@@H](O)C[C@H]2C[C@]3(C)[C@@H](O)CC(C)(C)[C@@H]3[C@@]12O

InChIKey:

                        UBVZPYOSKJXZSU-OOAGNDBOSA-N
                        
                    

InChI:

InChI=1S/C15H24O3/c1-8-10(16)5-9-6-14(4)11(17)7-13(2,3)12(14)15(8,9)18/h9-12,16-18H,1,5-7H2,2-4H3/t9-,10-,11-,12-,14+,15+/m0/s1

Calculated Properties

ALogP:

1.472 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004453

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Capnellane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD131

Biological Activity Data

No bioactivity data available for this compound.

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