SCS-C006607

phyllofenone H

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Scalarane sesterterpenoids

Chemical Structure

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Source Information

Phyllospongia foliascens (marine sponge)

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

South China Sea

DOI: 10.3390/md21100507 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

498.8 Da

Threshold ≤ 500

ALogP

8.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C33H54O3

Molecular Weight:

498.7920 Da

SMILES:

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

InChIKey:

                        MKOGLNWXJCSOAT-UQMJPYOSSA-N
                        
                    

InChI:

InChI=1S/C33H54O3/c1-10-30(6)15-11-16-31(7)25(30)14-17-32(8)26-13-12-24(23(5)34)20-33(26,9)28(19-27(31)32)36-29(35)18-22(4)21(2)3/h12,21-22,25-28H,10-11,13-20H2,1-9H3/t22-,25+,26+,27-,28+,30+,31+,32+,33-/m1/s1

Calculated Properties

ALogP:

8.555 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8788 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006607

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

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	IC50	SW1990 cancer cell lines	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md21100507 Marine Drugs

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