SCS-C005036

phyllofenone B

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Scalarane sesterterpenoids

Chemical Structure

Loading 3D structure...

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

South China Sea

DOI: 10.1021/np50074a012 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

396.6 Da

Threshold ≤ 500

ALogP

6.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H40O2

Molecular Weight:

396.6150 Da

SMILES:

CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H]5C=CC(=O)C5=CC[C@H]4[C@]3(C)CC[C@@H]12

InChIKey:

                        FSTDPDXSZVDLBN-QUOSNDFLSA-N
                        
                    

InChI:

InChI=1S/C27H40O2/c1-6-24(2)13-7-14-25(3)20(24)12-15-26(4)21-11-8-17-18(9-10-19(17)28)27(21,5)23(29)16-22(25)26/h8-10,18,20-23,29H,6-7,11-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1

Calculated Properties

ALogP:

6.098 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8148 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005036

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: CMNPD5013

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds