SCS-C000939

tritoniopsin A

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Tritoniopsis sp. (nudibranch & soft coral)

Original source name: Tritoniopsis elegans, Cladiella krempfi

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Tritoniidae Genus Tritoniopsis Species NA

Weizhou Island

DOI: 10.1021/np200342k · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

4.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C24H38O5

Molecular Weight:

N/A

SMILES:

CCCC(=O)O[C@]1(C)CC/C=C(\C)C[C@H]2O[C@@H]1[C@@H]1[C@@H]3C[C@@H](OC[C@@H]3C)[C@](C)(O)[C@@H]12

InChIKey:

                        PJCYPUODMUBESE-GHSAYXMXSA-N
                        
                    

InChI:

InChI=1S/C24H38O5/c1-6-8-19(25)29-23(4)10-7-9-14(2)11-17-21-20(22(23)28-17)16-12-18(24(21,5)26)27-13-15(16)3/h9,15-18,20-22,26H,6-8,10-13H2,1-5H3/b14-9+/t15-,16+,17+,18+,20+,21+,22+,23+,24-/m0/s1

Calculated Properties

ALogP:

4.024 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000939

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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