SCS-C001260

plaksterol A

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Plakortis sp. (sponge)

Kingdom Metazoa Phylum Porifera Class Homoscleromorpha Order Homosclerophorida Family Plakinidae Genus Plakortis Species NA

Yongxing Island · -10m · 16°50' N, 112°20' E

DOI: 10.1016/s1875-5364(20)60026-7 · Chinese Journal of Natural Medicines

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.6 Da

Threshold ≤ 500

ALogP

5.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H42O3

Molecular Weight:

414.6000 Da

SMILES:

CC(C)C/C=C/[C@@H](C)C1CC[C@H]2C3=C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

InChIKey:

                        BNRNJDTXSAUBKU-AXEOITKMSA-N
                        
                    

InChI:

InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h6,8,12,15,17-19,21-22,24,28-30H,7,9-11,13-14,16H2,1-5H3/b8-6+/t18-,19+,21?,22+,24+,25-,26-,27+/m1/s1

Calculated Properties

ALogP:

5.170 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7778 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001260

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

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	—	—	no obvious cytotoxicity	10.1016/s1875-5364(20)60026-7 Chinese Journal of Natural Medicines

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