SCS-C001480

Mer-NF5003 B

Pathway: Terpenoids Superclass: Meroterpenoids | Sesquiterpenoids Class: Drimane sesquiterpenoids | Spriromeroterpenoids

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Chemical Structure

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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

Stachybotrys sp. SCSIO 40434 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Stachybotryaceae Genus Stachybotrys Species NA

South China Sea

DOI: 10.1016/j.fitote.2021.104937 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

404.5 Da

Threshold ≤ 500

ALogP

2.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H32O6

Molecular Weight:

404.5030 Da

SMILES:

C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc(CO)c(C=O)c1O2

InChIKey:

                        NZIVCAVTGFEAJT-UIWGWDGISA-N
                        
                    

InChI:

InChI=1S/C23H32O6/c1-12-5-6-18-21(2,3)20(28)17(27)9-22(18,4)23(12)8-14-16(26)7-13(10-24)15(11-25)19(14)29-23/h7,11-12,17-18,20,24,26-28H,5-6,8-10H2,1-4H3/t12-,17-,18+,20-,22+,23-/m1/s1

Calculated Properties

ALogP:

2.575 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6957 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001480

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids Spriromeroterpenoids

Glycoside:

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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