SCS-C003877

phyllactone 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

Nansha Islands

DOI: 10.1021/np50089a007 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

530.7 Da

Threshold ≤ 500

ALogP

5.73

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:

C32H50O6

Molecular Weight:

530.7460 Da

SMILES:

CCC(O)CC(=O)O[C@@H]1CC2[C@@]3(C)CCC[C@](C)(CC)C3CC[C@@]2(C)C2C[C@@H](O)C3=C(C(=O)O[C@H]3C)[C@]21C

InChIKey:

                        ASNLHWDCHRXQBN-NUVUBIQCSA-N
                        
                    

InChI:

InChI=1S/C32H50O6/c1-8-19(33)15-25(35)38-24-17-22-30(5)13-10-12-29(4,9-2)21(30)11-14-31(22,6)23-16-20(34)26-18(3)37-28(36)27(26)32(23,24)7/h18-24,33-34H,8-17H2,1-7H3/t18-,19?,20+,21?,22?,23?,24+,29-,30-,31+,32+/m0/s1

Calculated Properties

ALogP:

5.731 lipophilicity

TPSA:

93.06 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-C003877

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: CMNPD5631

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds