Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25826
- Core Entity Id
- 31900
- Source Entity Count
- 1
- Preferred Name
- Meliotine
- Name En
- Pubchem Id
- 660
- Smiles Canonical
- C1CC(=O)OC2=CC=CC=C21
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.1610
- Inchikey
- VMUXSMXIQBNMGZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
- Isomeric Smiles
- C1CC(=O)OC2=CC=CC=C21
- Cas Id
- 119-84-6
- Ob Score
- 46.4180
- Mol Logp
- 1.5382
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4120
- Polar Surface Area
- 26.3000
- Molecular Volume
- 118.6700
- Alogp
- 1.9230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Meliotine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Meliotine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Meliotine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
meliotine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-benzodihydropyrone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-benzodihydropyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-benzodihydropyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
119-84-6
Role
alias
Source
TCMBank
Preferred
No
Name
119-84-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
119-84-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1341-36-2
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxydihydrocinnamic acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
2-chromanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-chromanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-benzopyran-2-one, 3,4-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydro-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydro-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dyhydrocoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydro-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydrocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-dihydrocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydrocoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
5-17-10-00013 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-03425
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS124064
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0004584
Role
alias
Source
TCMBank
Preferred
No
Name
Benzodihydropyrone
Role
alias
Source
TCMBank
Preferred
No
Name
Benzodihydropyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzodihydropyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzopyranone, dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
C02274
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5803
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16151
Role
alias
Source
TCMBank
Preferred
No
Name
COUMARIN,3,4-DIHYDRO
Role
alias
Source
TCMBank
Preferred
No
Name
Chroman, 2-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
D104809_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
DIHYDROCOUMARIN
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydrobenzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-354-9
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2381
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 4333
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrocinnamic acid, o-hydroxy-, .delta.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxydihydrocinnamic acid lactone, o-
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H
Role
alias
Source
TCMBank
Preferred
No
Name
Melilotic acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Melilotine
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091491-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C55890
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_000035
Role
alias
Source
TCMBank
Preferred
No
Name
NSC10121
Role
alias
Source
TCMBank
Preferred
No
Name
O-Hydroxycinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Oxochroman
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308259
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf do-12
Role
alias
Source
TCMBank
Preferred
No
Name
W238104_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T66 BOVT & J
Role
alias
Source
TCMBank
Preferred
No
Name
c0397
Role
alias
Source
TCMBank
Preferred
No
Name
chroman-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
chroman-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
chroman-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydrocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydrocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
hydrocinnamic acid, o-hydroxy-,lactone
Role
alias
Source
TCMBank
Preferred
No
Name
hydrocoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
hydrocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
hydrocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
melilotic lactone
Role
alias
Source
TCMBank
Preferred
No
Name
melilotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
melilotin
Role
alias
Source
HERB_v2
Preferred
No
Name
melilotin
Role
alias
Source
TCMBank
Preferred
No
Name
melilotol
Role
alias
Source
TCMBank
Preferred
No
Name
melilotol
Role
alias
Source
itcmdb_public
Preferred
No
Name
melilotol
Role
alias
Source
HERB_v2
Preferred
No
Name
o-hydroxydihydrocinnamic acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
o-hydroxyhydrocinnamic acid delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
o-hydroxyhydrocinnamic acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
通草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tetrapanax papyriferus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-benzodihydropyrone119-84-61341-36-22-Hydroxydihydrocinnamic acid lactone2-chromanone2H-1-benzopyran-2-one, 3,4-dihydro-3,4-Dihydro-1-benzopyran-2-one3,4-Dihydro-2H-1-benzopyran-2-one3,4-Dyhydrocoumarin3,4-dihydro-2H-chromen-2-one3,4-dihydrocoumarin5-17-10-00013 (Beilstein Handbook Reference)AI3-03425AIDS124064BRN 0004584BenzodihydropyroneBenzopyranone, dihydro-C02274CCRIS 5803CHEBI:16151COUMARIN,3,4-DIHYDROChroman, 2-oxo-D104809_ALDRICHDIHYDROCOUMARINDihydrobenzopyroneEINECS 204-354-9FEMA No. 2381HSDB 4333Hydrocinnamic acid, o-hydroxy-, .delta.-lactoneHydroxydihydrocinnamic acid lactone, o-InChI=1/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6HMelilotic acid lactoneMelilotineNCGC00091491-01NCI-C55890NCI60_000035NSC10121O-Hydroxycinnamic acidOxochromanST5308259Usaf do-12W238104_ALDRICHWLN: T66 BOVT & Jc0397chroman-2-onehydrocinnamic acid, o-hydroxy-,lactonehydrocoumarinmelilotic lactonemelilotinmelilotolo-hydroxydihydrocinnamic acid lactoneo-hydroxyhydrocinnamic acid delta-lactoneo-hydroxyhydrocinnamic acid lactone通草Tetrapanax papyriferus4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
119-84-6
Herb
HBIN034696
Npass
NPC233238
Tcmsp
MOL012591
Sym Map
SMIT13335
Pub Chem
660
Tcmbank
TCMBANKIN024482TCMBANKIN029936
Etcm Ingredient
dihydrocoumarin
Itcmdb Generated
ITX-INGREDIENT-248E6B613169ITX-INGREDIENT-A2AAD88D045E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
2.34278
Jy
2.43739
Bic
0.68303
Cic
0.72727
Phi
1.47333
Sic
0.78977
Log D
1.923
Sc 0
11
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
1.923
Chi 0
7.68179
Chi 1
5.36017
Chi 2
4.72284
In Ch I
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
Mol Wt
148.161
Pmi X
25.7055
Cas Id
119-84-6
Energy
22.43
Sc 3 C
3
Sc 3 P
20
Smiles
C1CC(=O)OC2=CC=CC=C21
Zagreb
56
37 Flag
37
Chi 3 C
0.622
Chi 3 P
3.80187
Chi V 0
6.04011
Chi V 1
3.64682
Chi V 2
2.58179
C Count
9
Kappa 1
7.63888
Kappa 2
3.16406
Kappa 3
1.6
Mol Log P
1.5382
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.455
Chi 3 Ch
0
Dipole X
-0.74377
Dipole Y
-1.94964
Dipole Z
0.15301
Iac Mean
1.37796
In Ch Ikey
VMUXSMXIQBNMGZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.41846.41838246.41838219
Suppress
0
Tcm Name
通草
Admet Bbb
0.025
Chi V 3 C
0.21991
Chi V 3 P
1.79486
Es Sum D O
10.803
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
26.1813
Jurs Rasa
0.73316
Jurs Rncg
0.35398
Jurs Rncs
5.99266
Jurs Rpcg
0.67747
Jurs Rpcs
6.70872
Jurs Rpsa
0.26683
Jurs Sasa
290.887
Jurs Tasa
213.268
Jurs Tpsa
77.6189
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
42.6619
Shadow Xz
27.071
Shadow Yz
19.1936
Shadow Nu
2.37208
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/通草/structure/dihydrocoumarin.mol2
Chi V 3 Ch
0
Dipole Mag
2.09229
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
4.992
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.55334
Kappa 2 Am
2.47303
Kappa 3 Am
1.16869
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.642
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.857
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.122
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-188.479
Jurs Dpsa 3
30.3907
Jurs Fnsa 1
0.82397
Jurs Fnsa 2
-0.64687
Jurs Fnsa 3
-0.08882
Jurs Fpsa 1
0.17602
Jurs Fpsa 2
0.06917
Jurs Fpsa 3
0.01566
Jurs Pnsa 1
239.683
Jurs Pnsa 2
-188.165
Jurs Pnsa 3
-25.8347
Jurs Ppsa 1
51.2036
Jurs Ppsa 3
4.55602
Jurs Wnsa 1
69.7206
Jurs Wnsa 2
-54.7346
Jurs Wnsa 3
-7.51497
Jurs Wpsa 1
14.8944
Jurs Wpsa 3
1.32528
Num Pi Bonds
0
Tcm Name En
Tetrapanax papyriferus
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Admet Psa 2 D
26.23
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.325
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
1.923
Admet Ext Ppb
-0.907064
Drug Likeness
0.412
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
11
Rad Of Gyration
1.86694
Shadow Xyfrac
0.6821
Shadow Xzfrac
0.73191
Shadow Yzfrac
0.72794
Strain Energy
18.46
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
148.052
Molecular Sasa
314.599
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.36671
Shadow Ylength
6.67734
Shadow Zlength
3.94871
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
1
Isomeric Smiles
C1CC(=O)OC2=CC=CC=C21
Molecular Savol
278.363
Molecule Weight
148.17
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.08183
Admet Solubility
-2.773
Canonical Smiles
C1CC(=O)OC2=CC=CC=C21
Herb Alias Names
dihydrocoumarin3,4-dihydrocoumarin119-84-6hydrocoumarinchroman-2-oneBenzodihydropyronemelilotin2-chromanonemelilotol1,2-benzodihydropyrone
Minimized Energy
3.97
Molecular Weight
148.050
Molecular Volume
118.67
Molecular Weight
148.16
Num Macro Chains
0
Molecular Formula
C9H8O2
Molecular Formula
C9H8O2
Molecular Formula
C9H8O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.809
Admet Ext Hepatotoxic
-5.10692
Admet Unknown Alog P98
0
Molecular Surface Area
144.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.157
Admet Ext Ppb Applicability#Md
11.0679
Fda Maximum Daily Dose (Fdamdd)
0.079
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9408
Admet Ext Ppb Applicability#Mdpvalue
0.451467
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
10.0379
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00035
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.082904
Quantitative Estimate Of Drug Likeness（Qed）
0.412