Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40273
- Core Entity Id
- 83284
- Source Entity Count
- 1
- Preferred Name
- licarin D
- Name En
- Pubchem Id
- 6441048
- Smiles Canonical
- C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(OC)c(OC)c1)O2
- Molecular Formula
- C21H24O4
- Molecular Weight
- 340.4130
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.7240
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 36.9200
- Molecular Volume
- 285.7100
- Alogp
- 4.7240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
licarin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
licarin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
海风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper kadsura
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Piper kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海风藤Piper kadsura
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN000422
Etcm Ingredient
licarin D
Itcmdb Generated
ITX-INGREDIENT-153278F96619ITX-INGREDIENT-ED099D8DA9A9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64307
Jx
1.94571
Jy
2.03329
Bic
0.71608
Cic
1.00078
Phi
5.34836
Sic
0.78449
Log D
4.724
Sc 0
25
Sc 1
27
Sc 2
38
Alog P
4.724
Chi 0
17.9743
Chi 1
12.1213
Chi 2
10.2906
Pmi X
137.628
Energy
55.67
Sc 3 C
9
Sc 3 P
54
Smiles
c1([H])c(OC([H])([H])[H])c(O[C@@]([H])(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])[C@]3([H])C([H])([H])[H])c3c([H])c1\C([H])=C([H])\C([H])([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
1.47148
Chi 3 P
9.34801
Chi V 0
15.3291
Chi V 1
8.35707
Chi V 2
6.08306
C Count
21
Kappa 1
19.7531
Kappa 2
8.79224
Kappa 3
3.98353
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
99.334
Chi 3 Ch
0
Dipole X
-1.14811
Dipole Y
-1.17954
Dipole Z
-0.31475
Iac Mean
1.32332
Is Chiral
0
Tcm Name
海风藤
Admet Bbb
0.741
Chi V 3 C
0.73829
Chi V 3 P
4.61057
Es Sum D O
0
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
4
Hbd Count
0
Iac Total
64.843
Jurs Rasa
0.8736
Jurs Rncg
0.18782
Jurs Rncs
3.58216
Jurs Rpcg
0.1653
Jurs Rpcs
0.99814
Jurs Rpsa
0.12639
Jurs Sasa
562.892
Jurs Tasa
491.747
Jurs Tpsa
71.145
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
101.355
Shadow Xz
54.6722
Shadow Yz
30.9518
Shadow Nu
4.38452
Tcm Name2
Piper kadsura
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/海风藤/Piper kadsura/structure/licarin D.mol2
Chi V 3 Ch
0
Dipole Mag
1.67586
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
0
Es Sum Ss O
22.6
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8306
Kappa 2 Am
7.49886
Kappa 3 Am
3.2614
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.083
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.323
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.089
Es Sum Dss C
0
Es Sum S Ch3
9.127
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-105.925
Jurs Dpsa 3
49.0831
Jurs Fnsa 1
0.59408
Jurs Fnsa 2
-1.0962
Jurs Fnsa 3
-0.06635
Jurs Fpsa 1
0.40591
Jurs Fpsa 2
0.26923
Jurs Fpsa 3
0.02085
Jurs Pnsa 1
334.409
Jurs Pnsa 2
-617.039
Jurs Pnsa 3
-37.3454
Jurs Ppsa 1
228.484
Jurs Ppsa 3
11.7378
Jurs Wnsa 1
188.236
Jurs Wnsa 2
-347.327
Jurs Wnsa 3
-21.0214
Jurs Wpsa 1
128.612
Jurs Wpsa 3
6.60709
Num Pi Bonds
0
Tcm Name En
Piper kadsura
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
35.72
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.107
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
4.724
Admet Ext Ppb
4.67604
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
5
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
24
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
3.4342
Shadow Xyfrac
0.58112
Shadow Xzfrac
0.76672
Shadow Yzfrac
0.77809
Strain Energy
37.41
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
340.167
Molecular Sasa
569.674
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.6818
Shadow Ylength
9.86391
Shadow Zlength
4.03277
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
0
Molecular Savol
497.821
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.760566
Admet Solubility
-5.749
Minimized Energy
18.26
Molecular Weight
340.170
Molecular Volume
285.71
Molecular Weight
340.413
Num Macro Chains
0
Molecular Formula
C21H24O4
Molecular Formula
C21H24O4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
40.7742
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.902
Admet Ext Hepatotoxic
-6.90236
Admet Unknown Alog P98
0
Molecular Surface Area
369.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
36.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.071
Admet Ext Ppb Applicability#Md
9.8964
Fda Maximum Daily Dose (Fdamdd)
0.837
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.773
Admet Ext Ppb Applicability#Mdpvalue
0.926644
Molecular Fractional Polar Surface Area
0.099
Admet Ext Hepatotoxic Applicability#Md
10.9368
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007562
Quantitative Estimate Of Drug Likeness（Qed）
0.769