SCS-C007362

humilisin D

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton boettgeri (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton boettgeri

South China Sea

DOI: 10.1016/j.fitote.2022.105299 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

C/C1=C\C=C(\C(C)C)CC[C@](C)(O)/C=C/C[C@]2(C)O[C@H]2CC1

InChIKey:

                        PQMOPFRHZJRTGF-MCJNUODWSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-15(2)17-9-7-16(3)8-10-18-20(5,22-18)13-6-12-19(4,21)14-11-17/h6-7,9,12,15,18,21H,8,10-11,13-14H2,1-5H3/b12-6+,16-7+,17-9+/t18-,19+,20-/m0/s1

Calculated Properties

ALogP:

4.944 lipophilicity

TPSA:

32.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007362

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	IC50	in vitro assay	>= 10.0 μM	10.1016/j.fitote.2022.105299 Fitoterapia
Enzyme inhibition	IC50	PTP1B	>= 10.0 μM	10.1016/j.fitote.2022.105299 Fitoterapia

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