SCS-C003105

oculatol

Pathway: Terpenoids Superclass: Steroids | Diterpenoids Class: Estrane steroids | Norpimarane and Norisopimarane diterpenoids

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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.

Download: SDF SMILES

Source Information

Haliclona oculata (NA)

Original source name: Haliclona (Haliclona) oculata

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Chalinidae Genus Haliclona Species Haliclona oculata

Hainan Island

DOI: 10.1021/np0600494 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

232.3 Da

Threshold ≤ 500

ALogP

2.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O2

Molecular Weight:

232.3230 Da

SMILES:

C[C@@H]1CC[C@@H]2c3ccc(O)cc3CC[C@H]2[C@H]1O

InChIKey:

                        UTGZSYOCMLNADB-QUAZDUCUSA-N
                        
                    

InChI:

InChI=1S/C15H20O2/c1-9-2-5-13-12-7-4-11(16)8-10(12)3-6-14(13)15(9)17/h4,7-9,13-17H,2-3,5-6H2,1H3/t9-,13-,14-,15+/m1/s1

Calculated Properties

ALogP:

2.829 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003105

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids Diterpenoids

NPClassifier Class:

Estrane steroids Norpimarane and Norisopimarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16077

Biological Activity Data

No bioactivity data available for this compound.

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