SCS-C002169

Axistatin 2

Pathway: Terpenoids Superclass: Diterpenoids Class: Colensane and Clerodane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Agelas aff. nemoechinata (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species NA

Xisha Islands

Master's thesis, Ocean University of China / School of Medicine and Pharmacy, Ocean University of China, 2014.

Drug-likeness (Lipinski Ro5)

Molecular Weight

439.6 Da

Threshold ≤ 500

ALogP

5.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H41N5O

Molecular Weight:

439.6000 Da

SMILES:

CNc1ncnc(N)c1N(C=O)C/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12

InChIKey:

                        SGKIRYPVJGUSPZ-FGOPRVDBSA-N
                        
                    

InChI:

InChI=1S/C26H41N5O/c1-18(12-15-31(17-32)22-23(27)29-16-30-24(22)28-6)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21H,7,9-11,13-15H2,1-6H3,(H3,27,28,29,30)/b18-12+/t20-,21-,25+,26+/m1/s1

Calculated Properties

ALogP:

5.589 lipophilicity

TPSA:

84.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6538 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002169

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Colensane and Clerodane 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	IC50	HL-60	20.43 μM	—
Antitumor	IC50	K562	26.7 μM	—
Antitumor	inhibition_percent	HeLa	35.72 %	—

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