SCS-C004458

hypocreaterpene B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cadinane sesquiterpenoids

Chemical Structure

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Source Information

unidentified order Hypocreales (NA)

Original source name: unidentified species of Order Hypocreales

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

South China Sea

DOI: 10.1016/j.phytol.2013.04.008 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.4 Da

Threshold ≤ 500

ALogP

1.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O3

Molecular Weight:

252.3540 Da

SMILES:

CC1=C[C@H]2[C@@H](C(C)C)C[C@H](O)[C@](C)(O)[C@@H]2CC1=O

InChIKey:

                        CUKOVMYZAFCJKJ-FMKNKJFCSA-N
                        
                    

InChI:

InChI=1S/C15H24O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5,8,10-12,14,17-18H,6-7H2,1-4H3/t10-,11+,12-,14+,15-/m1/s1

Calculated Properties

ALogP:

1.926 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004458

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cadinane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23440

Biological Activity Data

No bioactivity data available for this compound.

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