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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17178
- Core Entity Id
- 22263
- Source Entity Count
- 1
- Preferred Name
- Dihydromethysticin
- Name En
- Pubchem Id
- 88308
- Smiles Canonical
- COC1=CC(=O)OC(C1)CCC2=CC3=C(C=C2)OCO3
- Molecular Formula
- C15H16O5
- Molecular Weight
- 276.2880
- Inchikey
- RSIWXFIBHXYNFM-NSHDSACASA-N
- Inchi
- InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1
- Isomeric Smiles
- COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 2.1937
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7890
- Polar Surface Area
- 53.9900
- Molecular Volume
- 220.8900
- Alogp
- 2.2960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydromethysticin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydromethysticin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydromethysticin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dihydromethysticin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Dihydromethysticin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Dihydromethysticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
19902-91-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
19902-91-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydromethysticin
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydromethysticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydromethysticin (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydromethysticin (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
FZ66MQ73GS
Role
alias
Source
itcmdb_public
Preferred
No
Name
FZ66MQ73GS
Role
alias
Source
HERB_v2
Preferred
No
Name
Methysticin, 7,8-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methysticin, 7,8-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 112159
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 112159
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-FZ66MQ73GS
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-FZ66MQ73GS
Role
alias
Source
itcmdb_public
Preferred
No
Name
卡瓦胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KA WA HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kava Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Dihydromethysticin19902-91-12H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)-7,8-DihydromethysticinDihydromethysticin (VAN)FZ66MQ73GSMethysticin, 7,8-dihydro-NSC 112159UNII-FZ66MQ73GS卡瓦胡椒KA WA HU JIAOKava Pepper
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023927
Npass
NPC85830
Tcmid
5676
Tcm Id
15682
Pub Chem
88308
Tcmbank
TCMBANKIN023835TCMBANKIN055729
Etcm Ingredient
Dihydromethysticin
Itcmdb Generated
ITX-INGREDIENT-D7624B14AB75ITX-INGREDIENT-596E5A9B3022
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
1.52638
Jy
1.61969
Bic
0.79585
Cic
0.53774
Phi
3.93271
Sic
0.87557
Log D
2.296
Sc 0
20
Sc 1
22
Sc 2
30
Alog P
2.296
Chi 0
13.9494
Chi 1
9.74151
Chi 2
8.66007
In Ch I
InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1
Mol Wt
276.288
Pmi X
79.8036
Energy
38.96
Sc 3 C
6
Sc 3 P
38
Smiles
COC1=CC(=O)OC(C1)CCC2=CC3=C(C=C2)OCO3
Zagreb
104
Chi 3 C
1.23438
Chi 3 P
7.09686
Chi V 0
11.2564
Chi V 1
6.5809
Chi V 2
4.80408
Kappa 1
14.9174
Kappa 2
6.84
Kappa 3
3.8144
Mol Log P
2.1937
Sc 3 Ch
0
Alog P Mr
71.967
Chi 3 Ch
0
Dipole X
-0.41858
Dipole Y
0.15885
Dipole Z
0.06818
Iac Mean
1.44178
In Ch Ikey
RSIWXFIBHXYNFM-NSHDSACASA-N
Is Chiral
0
Tcm Name
卡瓦胡椒
Admet Bbb
-0.283
Chi V 3 C
0.48499
Chi V 3 P
3.44467
Es Sum D O
11.392
Es Sum T N
0
E Adj Equ
261.678
E Adj Mag
354.413
Hba Count
5
Hbd Count
0
Iac Total
51.9043
Jurs Rasa
0.69279
Jurs Rncg
0.201
Jurs Rncs
4.73819
Jurs Rpcg
0.32076
Jurs Rpcs
2.8665
Jurs Rpsa
0.3072
Jurs Sasa
469.249
Jurs Tasa
325.094
Jurs Tpsa
144.155
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
77.1955
Shadow Xz
47.8476
Shadow Yz
26.69
Shadow Nu
3.68804
Tcm Name2
KA WA HU JIAO
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/2349.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.45286
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
21.03
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.4529
Kappa 2 Am
5.84662
Kappa 3 Am
3.15504
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
5.885
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.696
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.399
Es Sum Dss C
0.348
Es Sum S Ch3
1.568
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-70.2479
Jurs Dpsa 3
62.0656
Jurs Fnsa 1
0.57485
Jurs Fnsa 2
-1.01058
Jurs Fnsa 3
-0.09584
Jurs Fpsa 1
0.42514
Jurs Fpsa 2
0.38157
Jurs Fpsa 3
0.03642
Jurs Pnsa 1
269.749
Jurs Pnsa 2
-474.213
Jurs Pnsa 3
-44.971
Jurs Ppsa 1
199.501
Jurs Ppsa 3
17.0946
Jurs Wnsa 1
126.579
Jurs Wnsa 2
-222.524
Jurs Wnsa 3
-21.1026
Jurs Wpsa 1
93.6155
Jurs Wpsa 3
8.02163
Num Pi Bonds
0
Tcm Name En
Kava Pepper
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
2.477
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.132
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
2.296
Admet Ext Ppb
2.04419
Drug Likeness
0.789
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
1
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
16
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
4.13502
Shadow Xyfrac
0.56929
Shadow Xzfrac
0.76817
Shadow Yzfrac
0.72592
Strain Energy
26.26
Es Count Ss Ch2
4
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
276.1
Molecular Sasa
470.268
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1565
Shadow Ylength
8.94649
Shadow Zlength
4.10963
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3
Molecular Savol
412.569
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.29655
Admet Solubility
-3.428
Canonical Smiles
COC1=CC(=O)OC(C1)CCC2=CC3=C(C=C2)OCO3
Herb Alias Names
19902-91-1(+)-Dihydromethysticin7,8-DihydromethysticinMethysticin, 7,8-dihydro-Dihydromethysticin (VAN)NSC 112159UNII-FZ66MQ73GSFZ66MQ73GS2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)-
Minimized Energy
12.7
Molecular Weight
276.100
Molecular Volume
220.89
Molecular Weight
276.28 g/mol
Num Macro Chains
0
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.787
Admet Ext Hepatotoxic
-1.98303
Admet Unknown Alog P98
0
Molecular Surface Area
270.42
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
0.143
Admet Ext Ppb Applicability#Md
11.2431
Fda Maximum Daily Dose (Fdamdd)
0.942
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.0444
Admet Ext Ppb Applicability#Mdpvalue
0.363325
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
13.0851
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.789