Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50611
- Core Entity Id
- 93622
- Source Entity Count
- 1
- Preferred Name
- (-)-dihydrosesamin
- Name En
- Pubchem Id
- 10871980
- Smiles Canonical
- OC[C@H]1[C@@H](Cc2ccc3c(c2)OCO3)CO[C@@H]1c1ccc2c(c1)OCO2
- Molecular Formula
- C20H20O6
- Molecular Weight
- 356.3690
- Inchikey
- JOCPSXXUQJXDBI-AUSJPIAWSA-N
- Inchi
- InChI=1S/C20H20O6/c21-8-15-14(5-12-1-3-16-18(6-12)25-10-23-16)9-22-20(15)13-2-4-17-19(7-13)26-11-24-17/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.5660
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 66.3800
- Molecular Volume
- 274.7400
- Alogp
- 2.5660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-dihydrosesamin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-dihydrosesamin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
芫花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Daphne genkwa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
芫花Daphne genkwa3.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN035329
Etcm Ingredient
(-)-dihydrosesamin
Itcmdb Generated
ITX-INGREDIENT-C2B1F27A3EDCITX-INGREDIENT-E81ECCF1029A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54659
Jx
1.29433
Jy
1.36384
Bic
0.686
Cic
1.15384
Phi
4.24345
Sic
0.75452
Log D
2.566
Sc 0
26
Sc 1
30
Sc 2
43
Alog P
2.566
Chi 0
17.5099
Chi 1
12.814
Chi 2
11.4634
Pmi X
169.183
Energy
94.85
Sc 3 C
9
Sc 3 P
61
Smiles
C1([H])([H])[C@]([H])(C([H])([H])c2c([H])c(OC([H])([H])O3)c3c([H])c2[H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(c4c([H])c(OC([H])([H])O5)c5c([H])c4[H])O1
Zagreb
146
37 Flag
37
Chi 3 C
1.47628
Chi 3 P
10.4677
Chi V 0
14.2201
Chi V 1
8.82151
Chi V 2
6.86487
C Count
20
Kappa 1
18.0556
Kappa 2
7.78799
Kappa 3
3.56033
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
91.839
Chi 3 Ch
0
Dipole X
0.04055
Dipole Y
-1.07286
Dipole Z
0.84245
Iac Mean
1.42819
Is Chiral
0
Tcm Name
芫花
Admet Bbb
-0.397
Chi V 3 C
0.82056
Chi V 3 P
5.35507
Es Sum D O
0
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
5
Hbd Count
1
Iac Total
65.697
Jurs Rasa
0.71955
Jurs Rncg
0.16936
Jurs Rncs
5.62547
Jurs Rpcg
0.16566
Jurs Rpcs
8.36249
Jurs Rpsa
0.28044
Jurs Sasa
527.997
Jurs Tasa
379.921
Jurs Tpsa
148.076
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
90.7599
Shadow Xz
57.0075
Shadow Yz
36.2204
Shadow Nu
2.89386
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/(-)-dihydrosesamin.mol2
Chi V 3 Ch
0
Dipole Mag
1.36469
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
10.013
Es Sum Ss O
27.734
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.3792
Kappa 2 Am
6.73596
Kappa 3 Am
2.98125
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.861
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.239
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
-137.207
Jurs Dpsa 3
78.6338
Jurs Fnsa 1
0.62993
Jurs Fnsa 2
-1.4725
Jurs Fnsa 3
-0.10685
Jurs Fpsa 1
0.37006
Jurs Fpsa 2
0.35426
Jurs Fpsa 3
0.04208
Jurs Pnsa 1
332.602
Jurs Pnsa 2
-777.475
Jurs Pnsa 3
-56.4115
Jurs Ppsa 1
195.395
Jurs Ppsa 3
22.2223
Jurs Wnsa 1
175.613
Jurs Wnsa 2
-410.504
Jurs Wnsa 3
-29.7851
Jurs Wpsa 1
103.168
Jurs Wpsa 3
11.7333
Num Pi Bonds
0
Tcm Name En
Daphne genkwa
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Admet Psa 2 D
65.466
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
1
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.035
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.115
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.566
Admet Ext Ppb
2.7525
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
20
Num Ring Bonds
25
Organic Count
26
Rad Of Gyration
4.0099
Shadow Xyfrac
0.61782
Shadow Xzfrac
0.63403
Shadow Yzfrac
0.7135
Strain Energy
49.62
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
356.126
Molecular Sasa
550.342
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1305
Shadow Ylength
9.10719
Shadow Zlength
5.57402
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Admet Bbb Level
2
Molecular Savol
482.858
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.428894
Admet Solubility
-3.927
Minimized Energy
45.23
Molecular Weight
356.130
Molecular Volume
274.74
Molecular Weight
356.369
Num Macro Chains
0
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
82.3064
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.295
Admet Ext Hepatotoxic
-0.356477
Admet Unknown Alog P98
0
Molecular Surface Area
325.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
66.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
10.5895
Fda Maximum Daily Dose (Fdamdd)
0.532
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4174
Admet Ext Ppb Applicability#Mdpvalue
0.694815
Molecular Fractional Polar Surface Area
0.204
Admet Ext Hepatotoxic Applicability#Md
11.7701
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000405
Quantitative Estimate Of Drug Likeness（Qed）
0.909