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Herb: 1Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20630
- Core Entity Id
- 26112
- Source Entity Count
- 1
- Preferred Name
- (-)-gomisin l2
- Name En
- Pubchem Id
- 5317807
- Smiles Canonical
- CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3CC1C)OCO4)OC)OC)OC)O
- Molecular Formula
- C22H26O6
- Molecular Weight
- 386.4440
- Inchikey
- BVMLGLOHSDNEJG-NWDGAFQWSA-N
- Inchi
- InChI=1S/C22H26O6/c1-11-6-13-8-15(23)19(24-3)21(25-4)17(13)18-14(7-12(11)2)9-16-20(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@H]1C)OCO4)OC)OC)OC)O
- Cas Id
- 82425-44-3
- Ob Score
- 9.1328
- Mol Logp
- 4.1845
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8530
- Polar Surface Area
- 66.3800
- Molecular Volume
- 320.7000
- Alogp
- 4.8420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Gomisin L2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Gomisin L2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-gomisin l2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-gomisin l2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Gomisin L2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9S,10R)-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S,10R)-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
82425-44-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
82425-44-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-3-ol, 5,6,7,8-tetrahydro-1,2,13-trimethoxy-6,7-dimethyl-, (6S,7R,13aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-3-ol, 5,6,7,8-tetrahydro-1,2,13-trimethoxy-6,7-dimethyl-, (6S,7R,13aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin L2
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin L2
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7826
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7826
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1199491
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1199491
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-WRH740AQQ5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WRH740AQQ5
Role
alias
Source
itcmdb_public
Preferred
No
Name
WRH740AQQ5
Role
alias
Source
HERB_v2
Preferred
No
Name
WRH740AQQ5
Role
alias
Source
itcmdb_public
Preferred
No
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(−)-Gomisin L2五味子WU WEI ZIChinese Magnoliavine(9S,10R)-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-5-ol82425-44-3Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-3-ol, 5,6,7,8-tetrahydro-1,2,13-trimethoxy-6,7-dimethyl-, (6S,7R,13aS)-Gomisin L2HY-N7826SCHEMBL1199491UNII-WRH740AQQ5WRH740AQQ5五味子(北五味子)Chinese MagnoIiavine
Cross References
Trusted external identifiers retained for this final record.
Cas
82425-44-3
Herb
HBIN028291HBIN028290HBIN028292
Npass
NPC162449
Tcmid
256428918
Tcmsp
MOL008934
Sym Map
SMIT10137
Tcm Id
3917
Pub Chem
5317807
Tcmbank
TCMBANKIN001991TCMBANKIN018913TCMBANKIN060419
Etcm Ingredient
(-)-Gomisin L2
Itcmdb Generated
ITX-INGREDIENT-AD61D9FE4F40ITX-INGREDIENT-D14CC09ADD81ITX-INGREDIENT-99492ADD9E4C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58361
Jx
2.04219
Jy
2.14762
Bic
0.6879
Cic
1.22373
Phi
5.26459
Sic
0.74544
Log D
4.167
Sc 0
28
Sc 1
31
Sc 2
46
Type
Other ingredients
Alog P
4.842
Chi 0
19.9993
Chi 1
13.4939
Chi 2
12.1207
In Ch I
InChI=1S/C22H26O6/c1-11-6-13-8-15(23)19(24-3)21(25-4)17(13)18-14(7-12(11)2)9-16-20(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1
Mol Wt
386.4440000000001
Pmi X
322.176
Cas Id
82425-44-3
Energy
159.4
Sc 3 C
12
Sc 3 P
68
Smiles
c12c(c(OC([H])([H])[H])c3c(OC([H])([H])O3)c1[H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])c4[H])c4C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H]
Zagreb
154
Chi 3 C
1.97365
Chi 3 P
11.0853
Chi V 0
16.9192
Chi V 1
9.46266
Chi V 2
7.53685
Kappa 1
21.2404
Kappa 2
8.6257
Kappa 3
3.65484
Mol Log P
4.184500000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.624
Chi 3 Ch
0
Dipole X
3.81783
Dipole Y
-4.5037
Dipole Z
-0.0386
Iac Mean
1.38768
In Ch Ikey
BVMLGLOHSDNEJG-NWDGAFQWSA-N
Is Chiral
0
Ob Score
9.1327590549.133
Suppress
0
Tcm Name
五味子
Admet Bbb
0.307
Chi V 3 C
1.12812
Chi V 3 P
5.91676
Es Sum D O
0
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
5
Hbd Count
1
Iac Total
74.9352
Jurs Rasa
0.84195
Jurs Rncg
0.14992
Jurs Rncs
5.68649
Jurs Rpcg
0.1511
Jurs Rpcs
7.40886
Jurs Rpsa
0.15804
Jurs Sasa
550.491
Jurs Tasa
463.489
Jurs Tpsa
87.0027
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
103.839
Shadow Xz
50.2737
Shadow Yz
45.5948
Shadow Nu
2.49575
Tcm Name2
WU WEI ZI
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/2007_3d_all/08919.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.90428
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
10.541
Es Sum Ss O
28.367
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5136
Kappa 2 Am
7.55417
Kappa 3 Am
3.10029
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.815
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.687
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
9.219
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-20.583
Jurs Dpsa 3
58.6538
Jurs Fnsa 1
0.51869
Jurs Fnsa 2
-1.23889
Jurs Fnsa 3
-0.07001
Jurs Fpsa 1
0.4813
Jurs Fpsa 2
0.50555
Jurs Fpsa 3
0.03653
Jurs Pnsa 1
285.537
Jurs Pnsa 2
-681.996
Jurs Pnsa 3
-38.5391
Jurs Ppsa 1
264.954
Jurs Ppsa 3
20.1148
Jurs Wnsa 1
157.186
Jurs Wnsa 2
-375.433
Jurs Wnsa 3
-21.2154
Jurs Wpsa 1
145.855
Jurs Wpsa 3
11.073
Num Pi Bonds
0
Tcm Name En
Chinese Magnoliavine
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
1.847
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.854
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
4.842
Admet Ext Ppb
3.22006
Drug Likeness
0.853
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
22
Organic Count
28
Rad Of Gyration
3.42404
Shadow Xyfrac
0.60817
Shadow Xzfrac
0.63331
Shadow Yzfrac
0.66647
Strain Energy
91.09
Es Count Ss Ch2
3
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
386.173
Molecular Sasa
602.564
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0754
Shadow Ylength
12.1303
Shadow Zlength
5.63973
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@H]1C)OCO4)OC)OC)OC)O
Molecular Savol
524.703
Molecule Weight
386.48
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.11223
Admet Solubility
-6.198
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3CC1C)OCO4)OC)OC)OC)O
Herb Alias Names
Gomisin L282425-44-3Gomisin L2, (-)-UNII-WRH740AQQ5WRH740AQQ5Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-3-ol, 5,6,7,8-tetrahydro-1,2,13-trimethoxy-6,7-dimethyl-, (6S,7R,13aS)-(9S,10R)-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-5-olSCHEMBL1199491HY-N7826
Minimized Energy
68.31
Molecular Weight
386.170
Molecular Volume
320.7
Molecular Weight
386.438
Num Macro Chains
0
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
82.3064
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.677
Admet Ext Hepatotoxic
1.89222
Admet Unknown Alog P98
0
Molecular Surface Area
397.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
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
0.136
Admet Ext Ppb Applicability#Md
9.97202
Fda Maximum Daily Dose (Fdamdd)
0.185
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7988
Admet Ext Ppb Applicability#Mdpvalue
0.910992
Molecular Fractional Polar Surface Area
0.166
Admet Ext Hepatotoxic Applicability#Md
9.41805
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.031937
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.263487
Quantitative Estimate Of Drug Likeness（Qed）
0.853