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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44401
- Core Entity Id
- 87412
- Source Entity Count
- 1
- Preferred Name
- 3-(3',4'-Dihydroxybenzyl)-7-hydroxychroman-4-one
- Name En
- Pubchem Id
- 57396358
- Smiles Canonical
- O=C1c2ccc(O)cc2OC[C@@H]1Cc1ccc(O)c(O)c1
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2790
- Inchikey
- KCUXSQJYIWEGRG-JTQLQIEISA-N
- Inchi
- InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2/t10-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7120
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 86.9900
- Molecular Volume
- 214.0300
- Alogp
- 2.7120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(3',4'-Dihydroxybenzyl)-7-hydroxychroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(3',4'-Dihydroxybenzyl)-7-hydroxychroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU MU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苏木SU MU8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN014875
Etcm Ingredient
3-(3',4'-Dihydroxybenzyl)-7-hydroxychroman-4-one
Itcmdb Generated
ITX-INGREDIENT-A9655E77A496ITX-INGREDIENT-D1B506479A33
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.59446
Jx
1.7761
Jy
1.84722
Bic
0.73253
Cic
0.79785
Phi
3.56642
Sic
0.81835
Log D
2.683
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
2.712
Chi 0
14.9828
Chi 1
10.0417
Chi 2
9.40805
Pmi X
80.1138
Energy
37.18
Sc 3 C
8
Sc 3 P
43
Smiles
C1([H])([H])Oc(c([H])c(O[H])c([H])c2[H])c2C(=O)[C@@]1([H])C([H])([H])c3c([H])c([H])c(O[H])c(O[H])c3[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.62606
Chi 3 P
7.97344
Chi V 0
11.1138
Chi V 1
6.55253
Chi V 2
5.07983
C Count
16
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.50459
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
75.417
Chi 3 Ch
0
Dipole X
3.73123
Dipole Y
0.79874
Dipole Z
-0.34317
Iac Mean
1.44606
Is Chiral
0
Tcm Name
苏木
Admet Bbb
-0.719
Chi V 3 C
0.65584
Chi V 3 P
3.56339
Es Sum D O
12.41
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
2
Hbd Count
3
Iac Total
50.6123
Jurs Rasa
0.57932
Jurs Rncg
0.18364
Jurs Rncs
9.60229
Jurs Rpcg
0.24451
Jurs Rpcs
1.18113
Jurs Rpsa
0.42067
Jurs Sasa
461.518
Jurs Tasa
267.37
Jurs Tpsa
194.149
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
77.1333
Shadow Xz
53.8039
Shadow Yz
26.5572
Shadow Nu
3.14548
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/苏木/structure/3-(3',4'-Dihydroxybenzyl)-7-hydroxychroman-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
3.83116
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
28.171
Es Sum Ss O
5.52
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9114
Kappa 2 Am
5.38372
Kappa 3 Am
2.72319
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
8.923
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.252
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.052
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
-302.111
Jurs Dpsa 3
79.0075
Jurs Fnsa 1
0.8273
Jurs Fnsa 2
-1.62549
Jurs Fnsa 3
-0.15782
Jurs Fpsa 1
0.17269
Jurs Fpsa 2
0.12059
Jurs Fpsa 3
0.01337
Jurs Pnsa 1
381.815
Jurs Pnsa 2
-750.191
Jurs Pnsa 3
-72.8357
Jurs Ppsa 1
79.7036
Jurs Ppsa 3
6.1718
Jurs Wnsa 1
176.214
Jurs Wnsa 2
-346.227
Jurs Wnsa 3
-33.615
Jurs Wpsa 1
36.7847
Jurs Wpsa 3
2.8484
Num Pi Bonds
0
Tcm Name En
SU MU
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
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
0.628
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.356
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
2.712
Admet Ext Ppb
-5.55862
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.48995
Shadow Xyfrac
0.66093
Shadow Xzfrac
0.71128
Shadow Yzfrac
0.71578
Strain Energy
34.5
Es Count Ss Ch2
2
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
286.084
Molecular Sasa
462.495
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4252
Shadow Ylength
7.56581
Shadow Zlength
4.9039
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Molecular Savol
410.575
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.46108
Admet Solubility
-3.161
Minimized Energy
2.68
Molecular Weight
286.080
Molecular Volume
214.03
Molecular Weight
286.279
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.511
Admet Ext Hepatotoxic
-1.73982
Admet Unknown Alog P98
0
Molecular Surface Area
268.93
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
0.337
Admet Ext Ppb Applicability#Md
12.5063
Fda Maximum Daily Dose (Fdamdd)
0.213
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8356
Admet Ext Ppb Applicability#Mdpvalue
0.026282
Molecular Fractional Polar Surface Area
0.323
Admet Ext Hepatotoxic Applicability#Md
9.13808
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000448
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.388653
Quantitative Estimate Of Drug Likeness（Qed）
0.737