Natural Product: ENC002243

NPs Basic Information

Download MOL File
Name
Endo-8,9-dihydrodicyclopentadiene
Molecular Formula C10H14
IUPAC Name*
(1S,2R,6R,7R)-tricyclo[5.2.1.02,6]dec-3-ene
SMILES
C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C=CC3
InChI
InChI=1S/C10H14/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,7-10H,3-6H2/t7-,8+,9-,10+/m0/s1
InChIKey
HANKSFAYJLDDKP-QCLAVDOMSA-N
Synonyms
Endo-8,9-dihydrodicyclopentadiene; J6JB9077LR; 8,9-Dihydrodicyclopentadiene, endo-; ZINC98177029; Q27281274; 4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-, (3aR,4S,7R,7aR)-rel-; 4,7-METHANO-1H-INDENE, 3A,4,5,6,7,7A-HEXAHYDRO-, (3A.ALPHA.,4.ALPHA.,7.ALPHA.,7A.ALPHA.)-
CAS NA
PubChem CID 12592100
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Monoterpenoids

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: 134.22 ALogp: 3.1
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 10 QED Weighted: 0.445

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.463 MDCK Permeability: 0.00003540
Pgp-inhibitor: 0 Pgp-substrate: 0.026
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.029
30% Bioavailability (F30%): 0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.389 Plasma Protein Binding (PPB): 93.44%
Volume Distribution (VD): 2.657 Fu: 7.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.947 CYP1A2-substrate: 0.836
CYP2C19-inhibitor: 0.483 CYP2C19-substrate: 0.83
CYP2C9-inhibitor: 0.133 CYP2C9-substrate: 0.657
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.745
CYP3A4-inhibitor: 0.393 CYP3A4-substrate: 0.275

ADMET: Excretion

Clearance (CL): 14.087 Half-life (T1/2): 0.638

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.19
Drug-inuced Liver Injury (DILI): 0.84 AMES Toxicity: 0.185
Rat Oral Acute Toxicity: 0.106 Maximum Recommended Daily Dose: 0.078
Skin Sensitization: 0.942 Carcinogencity: 0.472
Eye Corrosion: 0.989 Eye Irritation: 0.99
Respiratory Toxicity: 0.385
*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
ENC001169 0.267 D0L0MK 0.209
ENC000828 0.245 D04URO 0.207
ENC002860 0.239 D06OSM 0.191
ENC002040 0.222 D0Z1FX 0.187
ENC001298 0.222 D04CSZ 0.180
ENC003771 0.217 D0H4JM 0.180
ENC003074 0.217 D08QMX 0.176
ENC001414 0.212 D0F1UL 0.175
ENC002215 0.211 D0K0EK 0.171
ENC003784 0.211 D0R7WU 0.164
*Note: the compound similarity was calculated by RDKIT.