SCS-C002830

adametacorenol B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Acorane sesquiterpenoids

Chemical Structure

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Source Information

Penicillium adametzioides AS-53 (NA)

Original source name: Penicillium adametzioides|Penicillium adametzioides AS-53

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium adametzioides

Hainan Island

DOI: 10.1021/acs.jnatprod.5b00102 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

294.4 Da

Threshold ≤ 500

ALogP

2.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H26O4

Molecular Weight:

294.3910 Da

SMILES:

C=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(CO)[C@@H](O)C2

InChIKey:

                        BRGWKDBQHPDPAZ-WZYMBKROSA-N
                        
                    

InChI:

InChI=1S/C17H26O4/c1-10(2)16-15(21-12(4)19)7-11(3)17(16)6-5-13(9-18)14(20)8-17/h5,11,14-16,18,20H,1,6-9H2,2-4H3/t11-,14-,15+,16-,17-/m0/s1

Calculated Properties

ALogP:

2.210 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7059 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002830

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Acorane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26079

Biological Activity Data

No bioactivity data available for this compound.

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