SCS-C002970

tryptoquivaline S

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids

Chemical Structure

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Source Information

Neosartorya sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Neosartorya Species NA

Hainan Island

DOI: 10.1080/10286020.2013.797895 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

554.6 Da

Threshold ≤ 500

ALogP

1.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H34N4O8

Molecular Weight:

554.6000 Da

SMILES:

COC(=O)C(C[C@]1(O)c2ccccc2N2C(=O)C(C)(C)N(O)[C@H]21)NC(=O)c1ccccc1NC(=O)C(O)C(C)C

InChIKey:

                        NFPCYJLSKHGINB-RXJHGUIHSA-N
                        
                    

InChI:

InChI=1S/C28H34N4O8/c1-15(2)21(33)23(35)29-18-12-8-6-10-16(18)22(34)30-19(24(36)40-5)14-28(38)17-11-7-9-13-20(17)31-25(28)32(39)27(3,4)26(31)37/h6-13,15,19,21,25,33,38-39H,14H2,1-5H3,(H,29,35)(H,30,34)/t19?,21?,25-,28-/m0/s1

Calculated Properties

ALogP:

1.347 lipophilicity

TPSA:

168.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002970

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23446

Biological Activity Data

No bioactivity data available for this compound.

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