SCS-C003988

isoagelasidine B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cyclophytane diterpenoids

Chemical Structure

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Source Information

Agelas nakamurai (NA)

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

Xisha Islands

DOI: 10.1002/cbdv.201600446 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

423.7 Da

Threshold ≤ 500

ALogP

4.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H41N3O2S

Molecular Weight:

423.6670 Da

SMILES:

C=C[C@@](C)(CC/C=C(\C)CC[C@@]1(C)C(C)=CCC[C@@H]1C)S(=O)(=O)CCNC(=N)N

InChIKey:

                        YAONXQHLTXQNBF-HNFBJZJOSA-N
                        
                    

InChI:

InChI=1S/C23H41N3O2S/c1-7-22(5,29(27,28)17-16-26-21(24)25)14-9-10-18(2)13-15-23(6)19(3)11-8-12-20(23)4/h7,10-11,20H,1,8-9,12-17H2,2-6H3,(H4,24,25,26)/b18-10+/t20-,22-,23-/m0/s1

Calculated Properties

ALogP:

4.718 lipophilicity

TPSA:

96.04 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6957 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003988

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cyclophytane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29522

Biological Activity Data

No bioactivity data available for this compound.

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