SCS-C004293

chartarlactam P

Pathway: Terpenoids Superclass: Meroterpenoids Class: Spriromeroterpenoids | Tetraketide meroterpenoids

Chemical Structure

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Source Information

Stachybotrys chartarum (soft coral-derived fungus)

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

Weizhou Island

DOI: 10.1021/np400824u · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

401.5 Da

Threshold ≤ 500

ALogP

2.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H31NO5

Molecular Weight:

401.5030 Da

SMILES:

C[C@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)C(=O)NC3

InChIKey:

                        NAYYHXFGJRKHMB-SHUQBGPJSA-N
                        
                    

InChI:

InChI=1S/C23H31NO5/c1-11-5-6-16-21(2,3)19(27)15(26)9-22(16,4)23(11)8-13-14(25)7-12-10-24-20(28)17(12)18(13)29-23/h7,11,15-16,19,25-27H,5-6,8-10H2,1-4H3,(H,24,28)/t11-,15+,16-,19+,22-,23+/m0/s1

Calculated Properties

ALogP:

2.513 lipophilicity

TPSA:

99.02 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6957 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004293

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Spriromeroterpenoids Tetraketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24818

Biological Activity Data

No bioactivity data available for this compound.

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