SCS-C005062

secocrassumol

Pathway: Polyketides | Terpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Lobophytum crassum (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum crassum

Dongsha Atoll

DOI: 10.3390/md12126028 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

394.5 Da

Threshold ≤ 500

ALogP

3.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O6

Molecular Weight:

394.5080 Da

SMILES:

CC(=O)O[C@@H](CC/C(C)=C/[C@@H]1OCC(C)=C1CC[C@H](C)O)[C@@]1(C)CCC(=O)O1

InChIKey:

                        RQLMLTMPMJYTKX-PTFTUURWSA-N
                        
                    

InChI:

InChI=1S/C22H34O6/c1-14(12-19-18(8-7-16(3)23)15(2)13-26-19)6-9-20(27-17(4)24)22(5)11-10-21(25)28-22/h12,16,19-20,23H,6-11,13H2,1-5H3/b14-12+/t16-,19-,20-,22+/m0/s1

Calculated Properties

ALogP:

3.617 lipophilicity

TPSA:

82.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005062

NPClassifier Pathway:

Polyketides 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 CMNPD: CMNPD25421

Biological Activity Data

No bioactivity data available for this compound.

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