Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 1Reference: 2Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15312
- Core Entity Id
- 20187
- Source Entity Count
- 1
- Preferred Name
- St069309
- Name En
- Pubchem Id
- 108770
- Smiles Canonical
- C1=CC=C2C(=C1)C=CC(=O)O2
- Molecular Formula
- C16H15NO4
- Molecular Weight
- 146.1450
- Inchikey
- KCDCNGXPPGQERR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)
- Isomeric Smiles
- C1=CC=C2C(=C1)C=CC(=O)O2
- Cas Id
- 91-64-5
- Ob Score
- 24.0170
- Mol Logp
- 1.7930
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ST069309
Role
preferred
Source
TCMBank
Preferred
Yes
Name
St069309
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
St069309
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
St069309
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Benzopyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzopyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
11-oxo-2,3,5,6,7,11-Hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-oxo-2,3,5,6,7,11-Hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,6,7-Tetrahydro-11-oxo-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizine-10-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,6,7-tetrahydro-11-oxo-1h,5h,11h-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,6,7-tetrahydro-11-oxo-1h,5h,11h-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxo-1,2-benzopyran
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
28150_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran, 2-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxy-3-methyl-3-butenyl)-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Benzo[b]pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-Hydroxyphenyl)-2-propenoic delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
393029_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Benzo-2-pyrone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-Benzo-alpha-pyrone
Role
alias
Source
TCMBank
Preferred
No
Name
5-17-10-00143 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
55804-65-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
55804-65-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1,2-DIHYDROXY-3-METHYL-3-BUTENYL)-7-METHOXYCOUMARIN
Role
alias
Source
TCMBank
Preferred
No
Name
6-(1,2-DIHYDROXY-3-METHYLBUT-3-EN-1-YL)-7-METHOXYCHROMEN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
6-(1,2-dihydroxy-3-methyl-but-3-enyl)-7-methoxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-7-methoxy-2h-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
60094-90-8
Role
alias
Source
TCMBank
Preferred
No
Name
7GE3Q7LWR9
Role
alias
Source
HERB_v2
Preferred
No
Name
7GE3Q7LWR9
Role
alias
Source
itcmdb_public
Preferred
No
Name
91-64-5
Role
alias
Source
HERB_v2
Preferred
No
Name
91-64-5
Role
alias
Source
TCMBank
Preferred
No
Name
91-64-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L7KKB
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00753
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-009326
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0383644
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003263
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo-.alpha.-pyrone
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo-a-pyrone
Role
alias
Source
TCMBank
Preferred
No
Name
C05851
Role
alias
Source
TCMBank
Preferred
No
Name
C4261_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 181
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28794
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2442512
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2442512
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL498094
Role
alias
Source
TCMBank
Preferred
No
Name
COU
Role
alias
Source
TCMBank
Preferred
No
Name
COUMARIN (I)
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5B0978
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 259C
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, o-hydroxy-, delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin 343
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarin 343
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin 343
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin 343 acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin 343 acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarin 519
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarin 519
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin, Chinese
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarine
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarinic anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarinic anhydride
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarinic anhydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarinic lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Cumarin
Role
alias
Source
TCMBank
Preferred
No
Name
D03ZMQ
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-086-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 259-824-6
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 127301
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1623
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001816
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004384
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006952
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002764
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002460
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001816
Role
alias
Source
TCMBank
Preferred
No
Name
Kumarin [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00051335
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00051335
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000028741
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091502-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091502-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091502-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091502-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091502-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCI C07103
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_041938
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-220196
Role
alias
Source
TCMBank
Preferred
No
Name
NSC284685
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8774
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_370773
Role
alias
Source
TCMBank
Preferred
No
Name
Rattex
Role
alias
Source
HERB_v2
Preferred
No
Name
Rattex
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rattex
Role
alias
Source
TCMBank
Preferred
No
Name
SBB000094
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066912.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059040
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000266
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1400208
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000303
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001772
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001818
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000555
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001336
Role
alias
Source
TCMBank
Preferred
No
Name
Thamnosmonin
Role
alias
Source
TCMBank
Preferred
No
Name
Tonka bean camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Tonka bean camphor
Role
alias
Source
TCMBank
Preferred
No
Name
Tonka bean camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
W526509_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T66 BOVJ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00074709
Role
alias
Source
TCMBank
Preferred
No
Name
chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-o-Coumaric acid anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
cis-o-Coumarinic acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
cumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
cumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Coumaric acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
o-Hydroxycinnamic acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
o-Hydroxycinnamic lactone
Role
alias
Source
TCMBank
Preferred
No
Name
o-Hydroxyzimtsaure-lacton [German]
Role
alias
Source
TCMBank
Preferred
No
Name
o-hydroxycinnamic acid delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Coumarin1,2-Benzopyrone1-Benzopyran-2-one11-oxo-2,3,5,6,7,11-Hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-2,3,6,7-Tetrahydro-11-oxo-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizine-10-carboxylic acid2,3,6,7-tetrahydro-11-oxo-1h,5h,11h-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid2-Oxo-1,2-benzopyran2-Propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone2-chromenone28150_FLUKA2H-1-Benzopyran, 2-oxo-2H-1-Benzopyran-2-one2H-1-Benzopyran-2-one, 6-(1,2-dihydroxy-3-methyl-3-butenyl)-7-methoxy-2H-Benzo[b]pyran-2-one2H-Benzopyran-2-one2H-Chromen-2-one3-(2-Hydroxyphenyl)-2-propenoic delta-lactone393029_ALDRICH4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid5,6-Benzo-2-pyrone5,6-Benzo-alpha-pyrone5-17-10-00143 (Beilstein Handbook Reference)55804-65-46-(1,2-DIHYDROXY-3-METHYL-3-BUTENYL)-7-METHOXYCOUMARIN6-(1,2-DIHYDROXY-3-METHYLBUT-3-EN-1-YL)-7-METHOXYCHROMEN-2-ONE6-(1,2-dihydroxy-3-methyl-but-3-enyl)-7-methoxy-chromen-2-one6-7-methoxy-2h-1-benzopyran-2-one60094-90-87GE3Q7LWR991-64-5AC1L7KKBAI3-00753AIDS-009326BRN 0383644BSPBio_003263Benzo-.alpha.-pyroneBenzo-a-pyroneC05851C4261_SIGMACCRIS 181CHEBI:28794CHEMBL2442512CHEMBL498094COUCOUMARIN (I)CTK5B0978Caswell No. 259CCinnamic acid, o-hydroxy-, delta-lactoneCoumarin 343Coumarin 343 acidCoumarin 519Coumarin, ChineseCoumarineCoumarinic anhydrideCoumarinic lactoneCumarinD03ZMQEINECS 202-086-7EINECS 259-824-6EPA Pesticide Chemical Code 127301HSDB 1623InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6KBio2_001816KBio2_004384KBio2_006952KBio3_002764KBioGR_002460KBioSS_001816Kumarin [Czech]MFCD00051335MLS000028741NCGC00091502-01NCGC00091502-02NCGC00091502-03NCGC00091502-04NCGC00091502-05NCI C07103NCI60_041938NSC-220196NSC284685NSC8774Oprea1_370773RattexSBB000094SDCCGMLS-0066912.P001SMR000059040SPBio_000266SPECTRUM1400208Spectrum2_000303Spectrum3_001772Spectrum4_001818Spectrum5_000555Spectrum_001336ThamnosmoninTonka bean camphorW526509_ALDRICHWLN: T66 BOVJZINC00074709chromen-2-onecis-o-Coumaric acid anhydridecis-o-Coumarinic acid lactoneo-Coumaric acid lactoneo-Hydroxycinnamic acid lactoneo-Hydroxycinnamic lactoneo-Hydroxyzimtsaure-lacton [German]o-hydroxycinnamic acid delta-lactone
Cross References
Trusted external identifiers retained for this final record.
Cas
91-64-5
Hit
C1259
Herb
HBIN021608HBIN044684
Npass
NPC139891
Tcmid
329784140
Tcmsp
MOL000431MOL010546
Sym Map
SMIT00043SMIT11576
Tcm Id
12720127211664518003222175453
Pub Chem
108770323
Tcmbank
TCMBANKIN000028TCMBANKIN002170
Etcm Ingredient
Coumarin
Itcmdb Generated
ITX-INGREDIENT-F8D56300FDB1
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredientsOther ingredients
In Ch I
InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Mol Wt
146.145285.299
Cas Id
91-64-5
Smiles
C1=CC=C2C(=C1)C=CC(=O)O2C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C(=O)O)CCCN3C1
Mol Log P
1.7932.19
Version
v1,v2
In Ch Ikey
KCDCNGXPPGQERR-UHFFFAOYSA-NZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Ob Score
24.01724.0170686824.01706929.16755329.1675532929.168
Suppress
0
Num Hdonors
01
Drug Likeness
0.530.813
Num Hacceptors
24
Isomeric Smiles
C1=CC=C2C(=C1)C=CC(=O)O2C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C(=O)O)CCCN3C1
Molecule Weight
146.15285.32
Canonical Smiles
C1=CC=C2C(=C1)C=CC(=O)O2C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C(=O)O)CCCN3C1
Herb Alias Names
91-64-52H-Chromen-2-one2H-1-Benzopyran-2-onecumarin1,2-Benzopyronechromen-2-oneRattexCoumarinic anhydrideTonka bean camphor
Molecular Weight
146.040
Molecular Weight
146.14
Molecule Formula
C9H6O2
Molecular Formula
C9H6O2
Molecular Formula
C9H6O2
Molecular Formula
C16H15NO4C9H6O2
Num Rotatable Bonds
01
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.530