SCS-C001038

anthogorgiene H

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

456.6 Da

Threshold ≤ 500

ALogP

6.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H32O4

Molecular Weight:

456.5820 Da

SMILES:

CC1=C([C@@]2(C)CC(=O)c3c(C)cc(C(=O)C(C)C)cc32)C(=O)c2c(C)cc(C(=O)C(C)C)cc21

InChIKey:

                        LFHYFYYTJOHSMD-PMERELPUSA-N
                        
                    

InChI:

InChI=1S/C30H32O4/c1-14(2)27(32)19-9-16(5)24-21(11-19)18(7)26(29(24)34)30(8)13-23(31)25-17(6)10-20(12-22(25)30)28(33)15(3)4/h9-12,14-15H,13H2,1-8H3/t30-/m0/s1

Calculated Properties

ALogP:

6.495 lipophilicity

TPSA:

68.28 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001038

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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