SCS-C007372

capillolide

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Sclerophytum capillosum (soft coral)

Original source name: Sinularia capillosa Tix.-Dur. (Alcyoniidae)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sarcophytidae Genus Sclerophytum Species Sclerophytum capillosum

South China Sea

DOI: 10.1021/np0000264 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

352.5 Da

Threshold ≤ 500

ALogP

2.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O5

Molecular Weight:

352.4710 Da

SMILES:

C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@](C)(O)CC/C=C(\C)CC[C@@H]2O

InChIKey:

                        JLCJNFREUBTKDT-ZIVFHRHJSA-N
                        
                    

InChI:

InChI=1S/C20H32O5/c1-13-6-5-10-19(3,24)17(22)12-15-9-11-20(4,16(21)8-7-13)25-18(23)14(15)2/h6,15-17,21-22,24H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17+,19+,20-/m1/s1

Calculated Properties

ALogP:

2.638 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007372

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	ED50	P-388 tumor cells	15.0 μg/mL	10.1021/np0000264 Journal of Natural Products
Antitumor	ED50	L1210 tumor cells	18.5 μg/mL	10.1021/np0000264 Journal of Natural Products

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