Relationship Network
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
- 43357
- Core Entity Id
- 86368
- Source Entity Count
- 1
- Preferred Name
- (2S)-6,4-dihydroxy-7-methoxyflavan
- Name En
- Pubchem Id
- 25181513
- Smiles Canonical
- COc1cc2c(cc1O)CC[C@@H](c1ccc(O)cc1)O2
- Molecular Formula
- C16H16O4
- Molecular Weight
- 272.2960
- Inchikey
- RHHDYYWXCOHKMQ-AWEZNQCLSA-N
- Inchi
- InChI=1S/C16H16O4/c1-19-16-9-15-11(8-13(16)18)4-7-14(20-15)10-2-5-12(17)6-3-10/h2-3,5-6,8-9,14,17-18H,4,7H2,1H3/t14-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.4560
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 58.9200
- Molecular Volume
- 217.4600
- Alogp
- 3.4560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-6,4-dihydroxy-7-methoxyflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-6,4-dihydroxy-7-methoxyflavan
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
TCMBANKIN011215
Etcm Ingredient
(2s)-6,4-dihydroxy-7-methoxyflavan
Itcmdb Generated
ITX-INGREDIENT-759722BEC215ITX-INGREDIENT-E9CAE05D0FC2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48418
Jx
1.83175
Jy
1.91006
Bic
0.72476
Cic
0.83774
Phi
3.54493
Sic
0.80616
Log D
3.446
Sc 0
20
Sc 1
22
Sc 2
31
Alog P
3.456
Chi 0
14.1125
Chi 1
9.66903
Chi 2
8.73025
Pmi X
82.0469
Energy
33.57
Sc 3 C
7
Sc 3 P
41
Smiles
c1(OC([H])([H])[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
106
37 Flag
37
Chi 3 C
1.35771
Chi 3 P
7.51673
Chi V 0
11.1666
Chi V 1
6.52595
Chi V 2
4.86848
C Count
16
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.27662
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
74.565
Chi 3 Ch
0
Dipole X
-1.23186
Dipole Y
-2.97489
Dipole Z
-0.5073
Iac Mean
1.39214
Is Chiral
0
Tcm Name
降香
Admet Bbb
-0.027
Chi V 3 C
0.53855
Chi V 3 P
3.57195
Es Sum D O
0
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
2
Hbd Count
2
Iac Total
50.1173
Jurs Rasa
0.72126
Jurs Rncg
0.21593
Jurs Rncs
11.1981
Jurs Rpcg
0.2161
Jurs Rpcs
1.56583
Jurs Rpsa
0.27873
Jurs Sasa
452.064
Jurs Tasa
326.06
Jurs Tpsa
126.004
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.9669
Shadow Xz
44.5884
Shadow Yz
27.1073
Shadow Nu
3.51136
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/(2S)-6,4-dihydroxy-7-methoxyflavan.mol2
Chi V 3 Ch
0
Dipole Mag
3.25955
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
19.098
Es Sum Ss O
11.087
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2717
Kappa 2 Am
5.34208
Kappa 3 Am
2.62475
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
10.459
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.548
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
1.515
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-212.47
Jurs Dpsa 3
57.6577
Jurs Fnsa 1
0.735
Jurs Fnsa 2
-1.22841
Jurs Fnsa 3
-0.11391
Jurs Fpsa 1
0.26499
Jurs Fpsa 2
0.13136
Jurs Fpsa 3
0.01363
Jurs Pnsa 1
332.267
Jurs Pnsa 2
-555.317
Jurs Pnsa 3
-51.4932
Jurs Ppsa 1
119.797
Jurs Ppsa 3
6.16445
Jurs Wnsa 1
150.206
Jurs Wnsa 2
-251.039
Jurs Wnsa 3
-23.2783
Jurs Wpsa 1
54.1559
Jurs Wpsa 3
2.78673
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
59.491
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.668
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.045
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.456
Admet Ext Ppb
-2.81386
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
1
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
16
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.85321
Shadow Xyfrac
0.58318
Shadow Xzfrac
0.71744
Shadow Yzfrac
0.72121
Strain Energy
32.18
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
272.105
Molecular Sasa
463.671
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7725
Shadow Ylength
8.93397
Shadow Zlength
4.20706
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
2
Molecular Savol
408.262
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
2.25847
Admet Solubility
-3.879
Minimized Energy
1.39
Molecular Weight
272.100
Molecular Volume
217.46
Molecular Weight
272.296
Num Macro Chains
0
Molecular Formula
C16H16O4
Molecular Formula
C16H16O4
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
2
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.328
Admet Ext Hepatotoxic
-3.22511
Admet Unknown Alog P98
0
Molecular Surface Area
267.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
58.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.215
Admet Ext Ppb Applicability#Md
9.52256
Fda Maximum Daily Dose (Fdamdd)
0.717
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4266
Admet Ext Ppb Applicability#Mdpvalue
0.975765
Molecular Fractional Polar Surface Area
0.22
Admet Ext Hepatotoxic Applicability#Md
9.26645
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000109
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.328527
Quantitative Estimate Of Drug Likeness（Qed）
0.881