SCS-C001042

anthogorgiene L

Pathway: Terpenoids

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

Beibu Gulf

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

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

12.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C45H48O2

Molecular Weight:

N/A

SMILES:

CC1=C/C(=C\c2c(C(C)C)cc3c(c2C)C(=O)C(c2cc(C)c4cc(C(C)C)ccc(C)c2-4)=C3C)c2c1cc(C(C)C)c(C=O)c2C

InChIKey:

                        AMRBJUGATGKVFX-KCSSXMTESA-N
                        
                    

InChI:

InChI=1S/C45H48O2/c1-22(2)31-14-13-25(7)41-35(17-31)27(9)16-39(41)44-29(11)38-20-33(23(3)4)37(28(10)43(38)45(44)47)18-32-15-26(8)36-19-34(24(5)6)40(21-46)30(12)42(32)36/h13-24H,1-12H3/b32-18+

Calculated Properties

ALogP:

12.292 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001042

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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