SCS-C003358

carteriofenone F

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Scalarane sesterterpenoids

Chemical Structure

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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

Drug-likeness (Lipinski Ro5)

Molecular Weight

498.7 Da

Threshold ≤ 500

ALogP

7.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C32H50O4

Molecular Weight:

498.7480 Da

SMILES:

CCCCC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@](C)(CC)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C(C)=O)[C@@H]3[C@H](O)C[C@@]132

InChIKey:

                        AQRUIEOEQIZJGA-GDIWDZQFSA-N
                        
                    

InChI:

InChI=1S/C32H50O4/c1-7-9-11-27(35)36-26-18-25-30(5)16-10-15-29(4,8-2)23(30)14-17-31(25,6)24-13-12-21(20(3)33)28-22(34)19-32(24,26)28/h12,22-26,28,34H,7-11,13-19H2,1-6H3/t22-,23+,24+,25-,26+,28-,29+,30+,31+,32-/m1/s1

Calculated Properties

ALogP:

7.034 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003358

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: CMNPD26774

Biological Activity Data

No bioactivity data available for this compound.

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