Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13218
- Core Entity Id
- 17860
- Source Entity Count
- 1
- Preferred Name
- (-)-butin
- Name En
- Pubchem Id
- 92775
- Smiles Canonical
- O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21
- Molecular Formula
- C15H12O5
- Molecular Weight
- 272.2560
- Inchikey
- MJBPUQUGJNAPAZ-AWEZNQCLSA-N
- Inchi
- InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1
- Isomeric Smiles
- C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O
- Cas Id
- Ob Score
- 69.9391
- Mol Logp
- 2.5099
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6940
- Polar Surface Area
- 86.9900
- Molecular Volume
- 204.0800
- Alogp
- 2.3730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-butin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-butin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
butin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
butin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
降香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dalbergia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
492-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
492-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,3',4'-Trihydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
7,3',4'-Trihydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27725
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27725
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60197708
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60197708
Role
alias
Source
itcmdb_public
Preferred
No
Name
S23T8BI9DD
Role
alias
Source
itcmdb_public
Preferred
No
Name
S23T8BI9DD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S23T8BI9DD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S23T8BI9DD
Role
alias
Source
HERB_v2
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
刺槐花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI HUAI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Locust Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Butin降香Dalbergia(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one492-14-84H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (S)-7,3',4'-TrihydroxyflavanoneCHEBI:27725DTXSID60197708S23T8BI9DDUNII-S23T8BI9DD7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal刺槐花CI HUAI HUABlack Locust Flower
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019095
Npass
NPC1612
Tcmid
33752
Pub Chem
92775
Tcmbank
TCMBANKIN047889TCMBANKIN051043
Etcm Ingredient
butin
Itcmdb Generated
ITX-INGREDIENT-6B16AB5E930AITX-INGREDIENT-C701BBC3B7E9ITX-INGREDIENT-30AD9A8262AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38418
Jx
1.91444
Jy
1.99809
Bic
0.69662
Cic
0.93774
Phi
3.11447
Sic
0.78302
Log D
2.356
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
2.373
Chi 0
14.2757
Chi 1
9.54171
Chi 2
9.07862
In Ch I
InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1
Mol Wt
272.256
Pmi X
104.248
Energy
37.87
Sc 3 C
8
Sc 3 P
42
Smiles
c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])C([H])([H])C3=O)c3c([H])c1[H]
Zagreb
108
37 Flag
37
Chi 3 C
1.63186
Chi 3 P
7.61975
Chi V 0
10.4067
Chi V 1
6.09131
Chi V 2
4.6624
C Count
15
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
3.12244
Mol Log P
2.509900000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.429
Chi 3 Ch
0
Dipole X
-1.87507
Dipole Y
4.97637
Dipole Z
-0.41908
Iac Mean
1.46148
In Ch Ikey
MJBPUQUGJNAPAZ-AWEZNQCLSA-N
Is Chiral
0
Ob Score
69.93909366
Suppress
0
Tcm Name
降香
Admet Bbb
-0.824
Chi V 3 C
0.58645
Chi V 3 P
3.27687
Es Sum D O
12.058
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
46.7674
Jurs Rasa
0.54726
Jurs Rncg
0.18912
Jurs Rncs
9.92942
Jurs Rpcg
0.23309
Jurs Rpcs
1.63269
Jurs Rpsa
0.45273
Jurs Sasa
443.982
Jurs Tasa
242.975
Jurs Tpsa
201.006
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
75.4911
Shadow Xz
41.5083
Shadow Yz
25.7833
Shadow Nu
3.45625
Tcm Name2
CI HUAI HUA
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/butin.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.33439
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
28.25
Es Sum Ss O
5.69
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9574
Kappa 2 Am
4.80725
Kappa 3 Am
2.38302
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.641
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.864
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.094
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
-294.235
Jurs Dpsa 3
80.1185
Jurs Fnsa 1
0.83135
Jurs Fnsa 2
-1.58612
Jurs Fnsa 3
-0.16677
Jurs Fpsa 1
0.16864
Jurs Fpsa 2
0.12152
Jurs Fpsa 3
0.01368
Jurs Pnsa 1
369.108
Jurs Pnsa 2
-704.207
Jurs Pnsa 3
-74.0409
Jurs Ppsa 1
74.8731
Jurs Ppsa 3
6.07769
Jurs Wnsa 1
163.877
Jurs Wnsa 2
-312.655
Jurs Wnsa 3
-32.8728
Jurs Wpsa 1
33.2423
Jurs Wpsa 3
2.69838
Num Pi Bonds
0
Tcm Name En
Dalbergia
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.14
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.553
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.373
Admet Ext Ppb
-7.0747
Drug Likeness
0.694
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
3.33174
Shadow Xyfrac
0.62028
Shadow Xzfrac
0.75942
Shadow Yzfrac
0.73222
Strain Energy
33.99
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
272.068
Molecular Sasa
437.715
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7445
Shadow Ylength
8.85465
Shadow Zlength
3.9767
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O
Molecular Savol
390.064
Molecule Weight
272.27
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.110688
Admet Solubility
-2.948
Canonical Smiles
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O
Herb Alias Names
Butin492-14-87,3',4'-Trihydroxyflavanone(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-oneCHEBI:27725S23T8BI9DDUNII-S23T8BI9DDDTXSID601977084H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (S)-
Minimized Energy
3.88
Molecular Weight
272.070
Molecular Volume
204.08
Molecular Weight
272.253
Molecule Formula
C15H12O5
Num Macro Chains
0
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.179
Admet Ext Hepatotoxic
-1.34931
Admet Unknown Alog P98
0
Molecular Surface Area
250.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.356
Admet Ext Ppb Applicability#Md
10.2145
Fda Maximum Daily Dose (Fdamdd)
0.879
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6809
Admet Ext Ppb Applicability#Mdpvalue
0.844944
Molecular Fractional Polar Surface Area
0.346
Admet Ext Hepatotoxic Applicability#Md
9.42311
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000643
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.261444
Quantitative Estimate Of Drug Likeness（Qed）
0.694