NPs Basic Information

Name
Cryptocin
Molecular Formula C21H31NO4
IUPAC Name*
(5S)-3-[(1S,2S,4aR,6S,8aS)-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-[(1R)-1-hydroxyethyl]-1-methylpyrrolidine-2,4-dione
SMILES
C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@]2(C)C(=O)C3C(=O)[C@@H](N(C3=O)C)[C@@H](C)O)C
InChI
InChI=1S/C21H31NO4/c1-11-6-9-15-14(10-11)8-7-12(2)21(15,4)19(25)16-18(24)17(13(3)23)22(5)20(16)26/h7-8,11-17,23H,6,9-10H2,1-5H3/t11-,12-,13+,14-,15-,16?,17-,21-/m0/s1
InChIKey
MQFIBLPYJVBNLZ-ALGQCLKLSA-N
Synonyms
Cryptocin
CAS NA
PubChem CID 101031197
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Beta-diketones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 361.5 ALogp: 3.8
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 74.7 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.619

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.874 MDCK Permeability: 0.00001320
Pgp-inhibitor: 0.059 Pgp-substrate: 0.29
Human Intestinal Absorption (HIA): 0.073 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.521 Plasma Protein Binding (PPB): 96.07%
Volume Distribution (VD): 1.472 Fu: 4.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.694 CYP1A2-substrate: 0.789
CYP2C19-inhibitor: 0.092 CYP2C19-substrate: 0.73
CYP2C9-inhibitor: 0.583 CYP2C9-substrate: 0.898
CYP2D6-inhibitor: 0.076 CYP2D6-substrate: 0.242
CYP3A4-inhibitor: 0.589 CYP3A4-substrate: 0.272

ADMET: Excretion

Clearance (CL): 2 Half-life (T1/2): 0.211

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.124 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.388 Maximum Recommended Daily Dose: 0.948
Skin Sensitization: 0.305 Carcinogencity: 0.677
Eye Corrosion: 0.003 Eye Irritation: 0.175
Respiratory Toxicity: 0.873
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC004028 0.449 D04SFH 0.280
ENC003630 0.437 D0D2TN 0.257
ENC003491 0.400 D0O5FY 0.255
ENC003021 0.398 D0I5DS 0.246
ENC004320 0.382 D0I2SD 0.245
ENC005774 0.382 D0F1UL 0.243
ENC004321 0.382 D06WTZ 0.242
ENC003792 0.375 D04CSZ 0.241
ENC004322 0.369 D06AEO 0.239
ENC005775 0.369 D0P0HT 0.237
*Note: the compound similarity was calculated by RDKIT.