NPs Basic Information

Name
Bergapten
Molecular Formula C12H8O4
IUPAC Name*
4-methoxyfuro[3,2-g]chromen-7-one
SMILES
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
InChI
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
InChIKey
BGEBZHIAGXMEMV-UHFFFAOYSA-N
Synonyms
Bergapten; 5-Methoxypsoralen; 484-20-8; bergaptene; Heraclin; Majudin; 4-Methoxy-7H-furo[3,2-g]chromen-7-one; BERGAPTAN; Psoraderm; 5-Mop; 5-Methoxy psoralen; O-Methylbergaptol; Geralen; 5-Methoxy-6,7-furanocoumarin; 5-Methoxyfuranocoumarin; 4-methoxyfuro[3,2-g]chromen-7-one; Pentaderm; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-; 4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one; 4-Methoxyfuro[3,2-g]benzopyran-7-one; 5-methoxypsoralene; NSC 95437; Bergaptene (DCF); 4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one; 5-Methoxypsoralen with ultraviolet A therapy; NSC95437; 6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone; NSC-95437; 4-Methoxy-furo[3,2-g]chromen-7-one; 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy-; 4-Methoxyfuro[3,2-g]benzopyrane-7-one; CHEMBL24171; 4FVK84C92X; DSSTox_CID_5560; DSSTox_RID_77830; DSSTox_GSID_25560; 5 methoxypsoralen; CAS-484-20-8; SMR000112435; CCRIS 4348; HSDB 3466; SR-05000002173; EINECS 207-604-5; BRN 0019560; UNII-4FVK84C92X; Pentaderm (TN); 5-methoxy-psoralen; MFCD00010272; 5-methoxyfurano[3,2-g]chromen-2-one; Spectrum_000794; 5-methoxy-2H-furo[3,2-g]chromen-2-one; BERGAPTEN [MI]; Spectrum2_000534; Spectrum3_000663; Spectrum4_001478; Spectrum5_000155; 5-Methoxypsoralen, 99%; 5-Methoxypsoralen;Heraclin; bmse000758; 5-Methoxypsoralen (obsol.); 7H-Furo[3, 4-methoxy-; Oprea1_562364; SCHEMBL50066; BSPBio_002325; KBioGR_002055; KBioSS_001274; SPECTRUM300546; 5-19-06-00004 (Beilstein Handbook Reference); MLS002207272; MLS002454380; Bergapten, analytical standard; DivK1c_000529; SPBio_000547; MEGxp0_000990; DTXSID1025560; ACon0_000984; ACon1_001979; CHEBI:18293; HMS501K11; KBio1_000529; KBio2_001274; KBio2_003842; KBio2_006410; KBio3_001545; ZINC57731; 5-METHOXYPSORALEN [IARC]; NINDS_000529; HMS1923G13; HMS2268M24; HMS3652F19; Pharmakon1600-00300546; 5-METHOXYPSORALEN [MART.]; 5-METHOXYPSORALEN [WHO-DD]; BCP30865; HY-N0370; TNP00299; Tox21_202357; Tox21_303255; BDBM50067880; CCG-39946; NSC755877; s4239; STK333038; AKOS000276715; DB12216; DS-2970; NSC-755877; SDCCGMLS-0066492.P001; IDI1_000529; NCGC00017357-01; NCGC00017357-02; NCGC00017357-03; NCGC00017357-04; NCGC00017357-05; NCGC00017357-06; NCGC00017357-07; NCGC00017357-08; NCGC00091582-01; NCGC00091582-02; NCGC00091582-03; NCGC00091582-04; NCGC00178705-01; NCGC00178705-02; NCGC00256998-01; NCGC00259906-01; AC-20189; AC-34208; NCI60_042121; SBI-0051583.P002; DB-051552; 4-Methoxy-7H-furo[3,2-g]benzopyran-7-one; B2840; FT-0603416; SW220008-1; 4-Methoxy-7H-furo[3,2-g]chromen-7-one #; C01557; D07521; AB00052148_06; AB00052148_07; 484B208; A827532; Q414779; Q-100536; SR-05000002173-2; SR-05000002173-3; SR-05000002173-5; BRD-K12968785-001-02-6; BRD-K12968785-001-03-4; BRD-K12968785-001-06-7; BRD-K12968785-001-11-7; 6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, .gamma.-lactone
CAS 484-20-8
PubChem CID 2355
ChEMBL ID CHEMBL24171
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Coumarins and derivatives
        • Subclass: Furanocoumarins
          • Direct Parent: 5-methoxypsoralens

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 216.19 ALogp: 2.3
HBD: 0 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 48.7 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.585

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.783 MDCK Permeability: 0.00002820
Pgp-inhibitor: 0.009 Pgp-substrate: 0.931
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.117
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.034 Plasma Protein Binding (PPB): 85.24%
Volume Distribution (VD): 0.618 Fu: 14.27%

ADMET: Metabolism

CYP1A2-inhibitor: 0.988 CYP1A2-substrate: 0.95
CYP2C19-inhibitor: 0.704 CYP2C19-substrate: 0.121
CYP2C9-inhibitor: 0.127 CYP2C9-substrate: 0.865
CYP2D6-inhibitor: 0.793 CYP2D6-substrate: 0.875
CYP3A4-inhibitor: 0.592 CYP3A4-substrate: 0.328

ADMET: Excretion

Clearance (CL): 12.128 Half-life (T1/2): 0.462

ADMET: Toxicity

hERG Blockers: 0.251 Human Hepatotoxicity (H-HT): 0.31
Drug-inuced Liver Injury (DILI): 0.887 AMES Toxicity: 0.061
Rat Oral Acute Toxicity: 0.386 Maximum Recommended Daily Dose: 0.245
Skin Sensitization: 0.27 Carcinogencity: 0.863
Eye Corrosion: 0.007 Eye Irritation: 0.922
Respiratory Toxicity: 0.627
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.