SCS-C004227

anthogorgiene K

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane sesquiterpenoids

Chemical Structure

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Source Information

Anthogorgia sp. (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Anthogorgiidae Genus Anthogorgia Species NA

Weizhou Island

DOI: 10.1021/jf2040862 · Journal of Agricultural and Food Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

624.9 Da

Threshold ≤ 500

ALogP

11.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C44H48O3

Molecular Weight:

624.8650 Da

SMILES:

COC(OC)c1cc(-c2cc(C)c3cc(C(C)C)ccc(C)c2-3)c(C)c2c1C(C)=C(c1cc(C)c3cc(C(C)C)ccc(C)c1-3)C2=O

InChIKey:

                        SKWJCGROWQHUGC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C44H48O3/c1-22(2)30-15-13-24(5)38-32(19-30)26(7)17-35(38)34-21-37(44(46-11)47-12)40-29(10)41(43(45)42(40)28(34)9)36-18-27(8)33-20-31(23(3)4)16-14-25(6)39(33)36/h13-23,44H,1-12H3

Calculated Properties

ALogP:

11.771 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.3409 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004227

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Guaiane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22797

Biological Activity Data

No bioactivity data available for this compound.

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