SCS-C002045

stemphone C

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Other polyketide meroterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Mollisia sp. SCSIO 41409 (mangrove sediment)

Original source name: Mollisia sp. SCSIO41409

Kingdom Fungi Phylum Ascomycota Class Leotiomycetes Order Helotiales Family Mollisiaceae Genus Mollisia Species NA

South China Sea

DOI: 10.3390/md21010032 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

514.6 Da

Threshold ≤ 500

ALogP

4.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H42O7

Molecular Weight:

514.6000 Da

SMILES:

C/C=C(\C)C(OC(C)=O)C(C)C1=CC(=O)C2=C(OC3(C)CCC4OC(C(C)(C)O)CCC4(C)C3C2)C1=O

InChIKey:

                        PCVLRJLCHOQVIX-CXUHLZMHSA-N
                        
                    

InChI:

InChI=1S/C30H42O7/c1-9-16(2)26(35-18(4)31)17(3)19-14-21(32)20-15-22-29(7)12-10-23(28(5,6)34)36-24(29)11-13-30(22,8)37-27(20)25(19)33/h9,14,17,22-24,26,34H,10-13,15H2,1-8H3/b16-9+

Calculated Properties

ALogP:

4.766 lipophilicity

TPSA:

99.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002045

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Other polyketide meroterpenoids

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	—	22Rv1 cells,PC-3 cells	5.81 μM	10.3390/md21010032 Marine Drugs

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