ITCMDBv1
IngredientID 20628

Schisanhenol

C23H30O6

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Herb: 4Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20628
Core Entity Id
26110
Source Entity Count
1
Preferred Name
Schisanhenol
Name En
Pubchem Id
13844278
Smiles Canonical
COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2
Molecular Formula
C23H30O6
Molecular Weight
402.4870
Inchikey
FYSHYFPJBONYCQ-QWHCGFSZSA-N
Inchi
InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)OC)O)OC)OC
Cas Id
Ob Score
8.0186
Mol Logp
4.4730
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.7960
Polar Surface Area
66.3800
Molecular Volume
345.7400
Alogp
5.0410

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(+)-Gomisin K3
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Schisanhenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Gomisin K3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Gomisin K3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-gomisin k3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-gomisin k3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schisanhenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schisanhenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schisanhenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisanhenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gomisin K3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
schisanhenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子(北五味子);红花五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子;阿里山五味子;华中五味子;五味子(北五味子);红花五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI;A LI SHAN WU WEI ZI;HUA ZHONG WU WEI ZI;WU WEI ZI;HONG HUA WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU WEI ZI;HONG HUA WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
五味子
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine;Redflower Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine;Taiwan Magnoliavine;Orange Magnoliavine;Chinese MagnoIiavine;Redflower Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Schisandra chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Gomisin K3
Role
alias
Source
itcmdb_public
Preferred
No
Name
69363-14-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
69363-14-0
Role
alias
Source
HERB_v2
Preferred
No
Name
80Y5907NIW
Role
alias
Source
itcmdb_public
Preferred
No
Name
80Y5907NIW
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40219452
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40219452
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 330515
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 330515
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisanhenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisanhenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizanhenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizanhenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-80Y5907NIW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-80Y5907NIW
Role
alias
Source
itcmdb_public
Preferred
No
Name
gomisin K3
Role
alias
Source
HERB_v2
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Gomisin K3gomisin K3五味子五味子(北五味子);红花五味子五味子;阿里山五味子;华中五味子;五味子(北五味子);红花五味子WU WEI ZI;A LI SHAN WU WEI ZI;HUA ZHONG WU WEI ZI;WU WEI ZI;HONG HUA WU WEI ZIWU WEI ZI;HONG HUA WU WEI ZIChinese MagnoIiavine;Redflower MagnoliavineChinese Magnoliavine;Taiwan Magnoliavine;Orange Magnoliavine;Chinese MagnoIiavine;Redflower MagnoliavineSchisandra chinensis69363-14-080Y5907NIWDTXSID40219452NSC 330515SchizanhenolUNII-80Y5907NIW14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
69363-14-0
Herb
HBIN028286HBIN043334
Npass
NPC206737NPC90286
Tcmid
304468916
Tcmsp
MOL008946
Sym Map
SMIT10146SMIT19628
Tcm Id
119323870
Pub Chem
1384427843345173057
Tcmbank
TCMBANKIN007915TCMBANKIN031020TCMBANKIN051504TCMBANKIN054393TCMBANKIN060417
Etcm Ingredient
(+)-Gomisin K3Schisanhenolgomisin K3
Itcmdb Generated
ITX-INGREDIENT-06917828FC6FITX-INGREDIENT-274EEFCDF705ITX-INGREDIENT-436A7FB15C03ITX-INGREDIENT-7112407EE3B5ITX-INGREDIENT-84EF8BDD2F00ITX-INGREDIENT-8E8875ADFDD7ITX-INGREDIENT-A31B7F6092C3ITX-INGREDIENT-AE3D2A7FFB42

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.27266
Jx
2.38275
Jy
2.50503
Bic
0.62821
Cic
1.58531
Phi
6.73197
Sic
0.67366
Log D
4.881
Sc 0
29
Sc 1
31
Sc 2
45
Type
Blood ingredientsOther ingredients
Alog P
5.041
Chi 0
21.2922
Chi 1
13.9081
Chi 2
11.9843
In Ch I
InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1
Mol Wt
402.4870000000001
Pmi X
318.856323.575324.927352.078
Energy
145.64158.1172.1174.96
Sc 3 C
12
Sc 3 P
66
Smiles
C1([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2O[H])c2c(c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])c13CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OCc1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2OC([H])([H])[H])c23)c3c1O[H]c1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])c2c3c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])c3c1O[H]c12c(c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H])c(c(O[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])c3C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H]
Zagreb
152
37 Flag
37
Chi 3 C
1.96099
Chi 3 P
11.0653
Chi V 0
18.2121
Chi V 1
9.7018
Chi V 2
7.537067.53707
C Count
23
Kappa 1
23.6587
Kappa 2
10.08
Kappa 3
4.34527
Mol Log P
4.473000000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
111.783
Chi 3 Ch
0
Dipole X
-0.19393-1.279680.582680.89245
Dipole Y
-0.150570.884441.131361.25367
Dipole Z
-0.75864-0.77177-0.804540.68764
Iac Mean
1.36131
In Ch Ikey
FYSHYFPJBONYCQ-QWHCGFSZSA-N
Is Chiral
0
Ob Score
8.0186267788.0186278.019
Suppress
0
Tcm Name
五味子五味子(北五味子);红花五味子五味子;阿里山五味子;华中五味子;五味子(北五味子);红花五味子
Admet Bbb
0.368
Chi V 3 C
1.12737
Chi V 3 P
5.94301
Es Sum D O
0
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
5
Hbd Count
1
Iac Total
80.3175
Jurs Rasa
0.885040.892040.894040.89996
Jurs Rncg
0.14594
Jurs Rncs
2.064162.314362.533292.97114
Jurs Rpcg
0.14012
Jurs Rpcs
0.947641.01533
Jurs Rpsa
0.100030.105950.107950.11495
Jurs Sasa
586.498587.542589.08594.645
Jurs Tasa
524.112524.353526.286530.15
Jurs Tpsa
58.930462.144863.430568.3592
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
109.722111.605112.157112.2
Shadow Xz
56.587356.589556.640162.1868
Shadow Yz
43.966544.280944.605252.7029
Shadow Nu
2.734832.791592.80182.80905
Tcm Name2
WU WEI ZI;A LI SHAN WU WEI ZI;HUA ZHONG WU WEI ZI;WU WEI ZI;HONG HUA WU WEI ZIWU WEI ZI;HONG HUA WU WEI ZI五味子
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/gomisin K3.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/schisanhenol.mol2/TCM_database/2003_3d_all/3533.mol2/TCM_database/2003_3d_all/7572.mol2
Reference
2, 2, 658, 4397, 5501, 55082, 658
Chi V 3 Ch
0
Dipole Mag
1.432331.481561.484891.51904
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
11.239
Es Sum Ss O
27.922
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.8981
Kappa 2 Am
8.91527
Kappa 3 Am
3.72273
Num Hdonors
1
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.924
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.975
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
12.34
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
58.44287.84388.642192.1124
Jurs Dpsa 3
46.63347.589848.183949.4588
Jurs Fnsa 1
0.421610.424760.425110.45085
Jurs Fnsa 2
-1.03294-1.04065-1.04151-1.10459
Jurs Fnsa 3
-0.05003-0.05197-0.05241-0.0556
Jurs Fpsa 1
0.549140.574880.575230.57838
Jurs Fpsa 2
0.532260.557210.557550.56061
Jurs Fpsa 3
0.027570.029130.029170.0296
Jurs Pnsa 1
247.715249.328250.219268.101
Jurs Pnsa 2
-606.891-610.842-613.026-656.837
Jurs Pnsa 3
-29.4696-30.4791-30.7907-33.0614
Jurs Ppsa 1
326.543337.171338.861339.827
Jurs Ppsa 3
16.397417.110717.163417.3932
Jurs Wnsa 1
145.543146.23147.399159.425
Jurs Wnsa 2
-356.574-358.257-361.122-390.585
Jurs Wnsa 3
-17.36-17.8759-18.0909-19.6598
Jurs Wpsa 1
194.177197.75199.617199.663
Jurs Wpsa 3
10.035410.110610.21939.75061
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavine;Redflower Magnoliavine Chinese Magnoliavine;Taiwan Magnoliavine;Orange Magnoliavine;Chinese MagnoIiavine;Redflower MagnoliavineSchisandra chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
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
1.612
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.817
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
5.041
Admet Ext Ppb
1.67084
Drug Likeness
0.796
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
7
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
30
Num Ring Bonds
18
Organic Count
29
Rad Of Gyration
2.9362.956482.960982.98015
Shadow Xyfrac
0.58850.589330.592030.59675
Shadow Xzfrac
0.644260.645110.645560.71786
Shadow Yzfrac
0.646370.654040.659830.7839
Strain Energy
68.7977.281.8485.47
Es Count Ss Ch2
2
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
402.204
Molecular Sasa
641.451
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.391915.65915.684215.6916
Shadow Ylength
11.945612.013612.151112.1582
Shadow Zlength
5.586095.597885.609325.62809
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)OC)O)OC)OC
Molecular Savol
555.971
Molecule Weight
402.53
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.139514
Admet Solubility
-6.001
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OC
Herb Alias Names
Schisanhenol69363-14-0gomisin K3SchizanhenolUNII-80Y5907NIW80Y5907NIWNSC 330515DTXSID40219452NSC330515
Minimized Energy
63.889.3189.4994.9
Molecular Weight
402.200
Molecular Volume
345.74347.45348.83349.85
Molecular Weight
402.481402.5 g/mol
Molecule Formula
C23H30O6
Num Macro Chains
0
Molecular Formula
C23H30O6
Molecular Formula
C23H30O6
Molecular Formula
C23H30O6
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
82.3064
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-5.386
Admet Ext Hepatotoxic
1.16441
Admet Unknown Alog P98
0
Molecular Surface Area
442.82
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
0.128
Admet Ext Ppb Applicability#Md
10.0241
Fda Maximum Daily Dose (Fdamdd)
0.0370.043
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.011
Admet Ext Ppb Applicability#Mdpvalue
0.898899
Molecular Fractional Polar Surface Area
0.149
Admet Ext Hepatotoxic Applicability#Md
9.44509
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021685
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.252675
Quantitative Estimate Of Drug Likeness（Qed）
0.796