SCS-C003361

carteriofenone A

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Scalarane sesterterpenoids

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.

Download: SDF SMILES

Source Information

Carteriospongia foliascens (Sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Phyllospongia Species Phyllospongia foliascens

Xiguyu Island

DOI: 10.1039/c4ob02532f · Organic & Biomolecular Chemistry

Phyllospongia foliascens (marine sponge)

Original source name: Carteriospongia foliascens

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Phyllospongia Species Phyllospongia foliascens

South China Sea

DOI: 10.1038/s41598-018-28980-z · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

500.8 Da

Threshold ≤ 500

ALogP

7.28

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:

C32H52O4

Molecular Weight:

500.7640 Da

SMILES:

CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(=O)CCC(C)C)[C@]4(C)[C@@H](O)C(C(C)=O)=CC[C@H]4[C@]3(C)CC[C@@H]12

InChIKey:

                        HPLXYZAXDGARIN-JDCYKWDWSA-N
                        
                    

InChI:

InChI=1S/C32H52O4/c1-9-29(5)16-10-17-30(6)23(29)15-18-31(7)24-13-12-22(21(4)33)28(35)32(24,8)26(19-25(30)31)36-27(34)14-11-20(2)3/h12,20,23-26,28,35H,9-11,13-19H2,1-8H3/t23-,24-,25+,26-,28-,29-,30-,31-,32+/m0/s1

Calculated Properties

ALogP:

7.280 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003361

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Scalarane sesterterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26769

Biological Activity Data

No bioactivity data available for this compound.

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