SCS-C004259

anthogorgiene N

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

622.9 Da

Threshold ≤ 500

ALogP

11.57

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:

C45H50O2

Molecular Weight:

622.8930 Da

SMILES:

CC1=C(c2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(=O)[C@@]23O[C@@]2(C)[C@@H](c2cc(C)c4cc(C(C)C)ccc(C)c2-4)C=C(C(C)C)C=C13

InChIKey:

                        JCAVNNGVMHAHGY-KIRROZPBSA-N
                        
                    

InChI:

InChI=1S/C45H50O2/c1-23(2)31-15-13-26(7)40-34(19-31)28(9)17-36(40)39-22-33(25(5)6)21-38-30(11)42(43(46)45(38)44(39,12)47-45)37-18-29(10)35-20-32(24(3)4)16-14-27(8)41(35)37/h13-25,39H,1-12H3/t39-,44+,45-/m1/s1

Calculated Properties

ALogP:

11.567 lipophilicity

TPSA:

29.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (0 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004259

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: CMNPD22800

Biological Activity Data

No bioactivity data available for this compound.

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