SCS-C007683

dihydrotrichodimerol

Pathway: Polyketides Superclass: Aromatic polyketides Class: Sorbicilinoids Glycoside

Chemical Structure

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Download: SDF SMILES

Source Information

Penicillium sp. SCSIO sof101 (soft coral-derived fungus)

Original source name: Penicillium sp. sof101

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium sp. SCSIO SOF101

South China Sea · 2448 m | 2248 m

DOI: 10.1002/cbdv.202402685 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

498.6 Da

Threshold ≤ 500

ALogP

3.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H34O8

Molecular Weight:

498.5720 Da

SMILES:

C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C3C(C(=O)CC/C=C/C)=C(O)[C@@]4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O

InChIKey:

                        VXNANBMCYPZBSM-DDMJHHNASA-N
                        
                    

InChI:

InChI=1S/C28H34O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-11,13,19-20,29,32-34H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,17-15-/t19?,20?,23-,24-,25+,26+,27-,28-/m1/s1

Calculated Properties

ALogP:

3.478 lipophilicity

TPSA:

133.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007683

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Sorbicilinoids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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