Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Reference: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26413
- Core Entity Id
- 32549
- Source Entity Count
- 1
- Preferred Name
- Methysticin
- Name En
- Pubchem Id
- 5281567
- Smiles Canonical
- COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
- Molecular Formula
- C15H14O5
- Molecular Weight
- 274.2720
- Inchikey
- GTEXBOVBADJOQH-FWEMWIAWSA-N
- Inchi
- InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1
- Isomeric Smiles
- COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 2.2743
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7910
- Polar Surface Area
- 53.9900
- Molecular Volume
- 215.7400
- Alogp
- 1.9860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-methysticin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methysticin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methysticin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methysticin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Methysticin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Methysticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-85-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-85-2
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0091701
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0091701
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kavahin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kavahin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kavatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kavatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
M832AIJ6HX
Role
alias
Source
itcmdb_public
Preferred
No
Name
M832AIJ6HX
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylsticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylsticin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 112158
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 112158
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-M832AIJ6HX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M832AIJ6HX
Role
alias
Source
itcmdb_public
Preferred
No
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
卡瓦胡椒Kava Pepper
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-methysticin495-85-2BRN 0091701KavahinKavatinM832AIJ6HXMethylsticinNSC 112158UNII-M832AIJ6HX胡椒卡瓦胡椒Kava PepperPiper nigrum17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035473
Tcmid
14812
Tcm Id
16847
Pub Chem
528156790125683
Tcmbank
TCMBANKIN000111TCMBANKIN053587
Etcm Ingredient
(+)-methysticin
Itcmdb Generated
ITX-INGREDIENT-B9F69F152BA0ITX-INGREDIENT-931D41AAF77C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92192
Jx
1.6378
Jy
1.73701
Bic
0.81581
Cic
0.39999
Phi
3.75188
Sic
0.90744
Log D
1.986
Sc 0
20
Sc 1
22
Sc 2
30
Alog P
1.986
Chi 0
13.9494
Chi 1
9.74151
Chi 2
8.66007
In Ch I
InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1
Mol Wt
274.272
Pmi X
80.5817
Energy
41.08
Sc 3 C
6
Sc 3 P
38
Smiles
COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
Zagreb
104
37 Flag
37
Chi 3 C
1.23438
Chi 3 P
7.09686
Chi V 0
10.9969
Chi V 1
6.27444
Chi V 2
4.46605
C Count
15
Kappa 1
14.9174
Kappa 2
6.84
Kappa 3
3.8144
Mol Log P
2.2743
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
72.93
Chi 3 Ch
0
Dipole X
-0.47923
Dipole Y
0.24401
Dipole Z
0.12431
Iac Mean
1.45464
In Ch Ikey
GTEXBOVBADJOQH-FWEMWIAWSA-N
Is Chiral
0
Tcm Name
胡椒
Admet Bbb
-0.379
Chi V 3 C
0.44174
Chi V 3 P
3.11087
Es Sum D O
11.358
Es Sum T N
0
E Adj Equ
261.678
E Adj Mag
354.413
Hba Count
5
Hbd Count
0
Iac Total
49.4578
Jurs Rasa
0.68951
Jurs Rncg
0.19774
Jurs Rncs
4.74596
Jurs Rpcg
0.31317
Jurs Rpcs
2.94997
Jurs Rpsa
0.31048
Jurs Sasa
463.078
Jurs Tasa
319.298
Jurs Tpsa
143.781
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
77.2721
Shadow Xz
46.1714
Shadow Yz
26.4951
Shadow Nu
3.72491
Tcm Name2
卡瓦胡椒Kava Pepper
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/17.温里药(11-13)/胡椒/structure/(+)-methysticin.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.55195
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
20.851
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.205
Kappa 2 Am
5.68251
Kappa 3 Am
3.04816
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.66
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.43
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.088
Es Sum Dss C
0.245
Es Sum S Ch3
1.544
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-57.7975
Jurs Dpsa 3
63.0313
Jurs Fnsa 1
0.5624
Jurs Fnsa 2
-1.005
Jurs Fnsa 3
-0.09788
Jurs Fpsa 1
0.43759
Jurs Fpsa 2
0.40269
Jurs Fpsa 3
0.03824
Jurs Pnsa 1
260.438
Jurs Pnsa 2
-465.389
Jurs Pnsa 3
-45.322
Jurs Ppsa 1
202.64
Jurs Ppsa 3
17.7093
Jurs Wnsa 1
120.603
Jurs Wnsa 2
-215.512
Jurs Wnsa 3
-20.9877
Jurs Wpsa 1
93.8384
Jurs Wpsa 3
8.20079
Num Pi Bonds
0
Tcm Name En
Piper nigrum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
53.021
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
0.799
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.313
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
1.986
Admet Ext Ppb
2.73515
Drug Likeness
0.791
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
4.15904
Shadow Xyfrac
0.57251
Shadow Xzfrac
0.75814
Shadow Yzfrac
0.73121
Strain Energy
27.84
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
274.084
Molecular Sasa
463.808
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0615
Shadow Ylength
8.96122
Shadow Zlength
4.04344
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3
Molecular Savol
410.282
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-10.8968
Admet Solubility
-3.253
Canonical Smiles
COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
Herb Alias Names
Kavatin495-85-2Kavahin(+)-MethysticinMethylsticinNSC 112158UNII-M832AIJ6HXM832AIJ6HXBRN 0091701
Minimized Energy
13.24
Molecular Weight
274.080
Molecular Volume
215.74
Molecular Weight
274.27 g/mol
Num Macro Chains
0
Molecular Formula
C15H14O5
Molecular Formula
C15H14O5
Molecular Formula
C15H14O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
3
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.957
Admet Ext Hepatotoxic
-7.46305
Admet Unknown Alog P98
0
Molecular Surface Area
266.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
53.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.145
Admet Ext Ppb Applicability#Md
12.4398
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9657
Admet Ext Ppb Applicability#Mdpvalue
0.031654
Molecular Fractional Polar Surface Area
0.202
Admet Ext Hepatotoxic Applicability#Md
13.0142
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000029
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.791