Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41068
- Core Entity Id
- 84079
- Source Entity Count
- 1
- Preferred Name
- (2S)-6,7,4-trihydroxyflavan
- Name En
- Pubchem Id
- 25155260
- Smiles Canonical
- Oc1ccc([C@@H]2CCc3cc(O)c(O)cc3O2)cc1
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2690
- Inchikey
- LTTHJRRYNPICTD-AWEZNQCLSA-N
- Inchi
- InChI=1S/C15H14O4/c16-11-4-1-9(2-5-11)14-6-3-10-7-12(17)13(18)8-15(10)19-14/h1-2,4-5,7-8,14,16-18H,3,6H2/t14-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.2300
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 69.9200
- Molecular Volume
- 202.3600
- Alogp
- 3.2300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-6,7,4-trihydroxyflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-6,7,4-trihydroxyflavan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
降香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dalbergia
Role
TCM_name_en
Source
TCMBank
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
Aliases
Additional names normalized into the restored final schema.
降香Dalbergia7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN003291
Etcm Ingredient
(2s)-6,7,4-trihydroxyflavan
Itcmdb Generated
ITX-INGREDIENT-00FE3FE504AAITX-INGREDIENT-C07535721170
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26082
Jx
1.83976
Jy
1.90946
Bic
0.68578
Cic
0.98709
Phi
3.08196
Sic
0.76762
Log D
3.205
Sc 0
19
Sc 1
21
Sc 2
30
Alog P
3.23
Chi 0
13.4054
Chi 1
9.13103
Chi 2
8.53921
Pmi X
60.0412
Energy
33.7
Sc 3 C
7
Sc 3 P
39
Smiles
c1(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])C([H])([H])C3([H])[H])c3c([H])c1O[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.42674
Chi 3 P
7.22806
Chi V 0
10.2056
Chi V 1
6.13719
Chi V 2
4.68534
C Count
15
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
3.02958
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
69.796
Chi 3 Ch
0
Dipole X
-1.80548
Dipole Y
-1.53152
Dipole Z
-0.5077
Iac Mean
1.41086
Is Chiral
0
Tcm Name
降香
Admet Bbb
-0.285
Chi V 3 C
0.54418
Chi V 3 P
3.36764
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
1
Hbd Count
3
Iac Total
46.5587
Jurs Rasa
0.63878
Jurs Rncg
0.21444
Jurs Rncs
11.2125
Jurs Rpcg
0.2311
Jurs Rpcs
1.67455
Jurs Rpsa
0.36121
Jurs Sasa
429.521
Jurs Tasa
274.374
Jurs Tpsa
155.148
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
72.5298
Shadow Xz
44.7614
Shadow Yz
22.9135
Shadow Nu
3.53319
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/(2S)-6,7,4-trihydroxyflavan.mol2
Chi V 3 Ch
0
Dipole Mag
2.42136
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
28.238
Es Sum Ss O
5.84
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3208
Kappa 2 Am
4.75272
Kappa 3 Am
2.38868
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.885
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.402
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
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
-297.165
Jurs Dpsa 3
65.6503
Jurs Fnsa 1
0.84592
Jurs Fnsa 2
-1.42365
Jurs Fnsa 3
-0.14477
Jurs Fpsa 1
0.15407
Jurs Fpsa 2
0.06926
Jurs Fpsa 3
0.00807
Jurs Pnsa 1
363.343
Jurs Pnsa 2
-611.484
Jurs Pnsa 3
-62.1813
Jurs Ppsa 1
66.1782
Jurs Ppsa 3
3.46898
Jurs Wnsa 1
156.064
Jurs Wnsa 2
-262.646
Jurs Wnsa 3
-26.7082
Jurs Wpsa 1
28.4249
Jurs Wpsa 3
1.49
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
71.376
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
1.566
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.101
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
3.23
Admet Ext Ppb
-4.34557
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
0
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
19
Rad Of Gyration
2.82846
Shadow Xyfrac
0.63589
Shadow Xzfrac
0.71696
Shadow Yzfrac
0.70979
Strain Energy
31.88
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
258.089
Molecular Sasa
437.121
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.852
Shadow Ylength
7.67969
Shadow Zlength
4.20356
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
2
Molecular Savol
386.576
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
1.52231
Admet Solubility
-3.346
Minimized Energy
1.82
Molecular Weight
258.090
Molecular Volume
202.36
Molecular Weight
258.269
Num Macro Chains
0
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
129.187
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.733
Admet Ext Hepatotoxic
-2.85114
Admet Unknown Alog P98
0
Molecular Surface Area
243.55
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
4
Molecular Polar Surface Area
69.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.295
Admet Ext Ppb Applicability#Md
10.1053
Fda Maximum Daily Dose (Fdamdd)
0.610
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8947
Admet Ext Ppb Applicability#Mdpvalue
0.877769
Molecular Fractional Polar Surface Area
0.287
Admet Ext Hepatotoxic Applicability#Md
9.295
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00039
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.315739
Quantitative Estimate Of Drug Likeness（Qed）
0.688