ITCMDBv1
IngredientID 20626

Gomisin h

C23H30O7

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 7Links: 8
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20626
Core Entity Id
26108
Source Entity Count
1
Preferred Name
Gomisin h
Name En
Pubchem Id
102004650
Smiles Canonical
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)O)OC)OC
Molecular Formula
C23H30O7
Molecular Weight
418.4860
Inchikey
NLJJSPKWNBUDNS-DAOPMYJZSA-N
Inchi
InChI=1S/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23+/m0/s1
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@]1(C)O)OC)OC)OC)O)OC)OC
Cas Id
Ob Score
7.8840
Mol Logp
3.5879
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.7670
Polar Surface Area
86.6100
Molecular Volume
360.8300
Alogp
3.8250

Names

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

Name
Gomisin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gomisin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gomisin H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gomisin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gomisin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6S,7S,12aR)-5,6,7,8-Tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene-1,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,7S,12aR)-5,6,7,8-Tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene-1,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10R)-4,5,14,15,16-Pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,10-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S,10R)-4,5,14,15,16-Pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,10-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0(2),?]hexadeca-1(12),2(7),3,5,13,15-hexaene-3,10-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0(2),?]hexadeca-1(12),2(7),3,5,13,15-hexaene-3,10-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
66056-20-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
66056-20-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515109
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515109
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-63861
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-63861
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8128
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8128
Role
alias
Source
HERB_v2
Preferred
No
Name
GomisinH
Role
alias
Source
HERB_v2
Preferred
No
Name
GomisinH
Role
alias
Source
itcmdb_public
Preferred
No
Name
gomisin h
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(6S,7S,12aR)-5,6,7,8-Tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene-1,7-diol(9S,10R)-4,5,14,15,16-Pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,10-diol(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0(2),?]hexadeca-1(12),2(7),3,5,13,15-hexaene-3,10-diol66056-20-0AKOS037515109DA-63861FS-8128GomisinH

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028281
Tcmid
8912
Tcmsp
MOL008975
Sym Map
SMIT10173
Pub Chem
102004650117427591381127835317803
Tcmbank
TCMBANKIN046149
Etcm Ingredient
Gomisin H
Itcmdb Generated
ITX-INGREDIENT-4DA11B7F7DCA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.41592
Jx
2.4083
Jy
2.5387
Bic
0.6509
Cic
1.49096
Phi
6.64021
Sic
0.69614
Log D
3.66
Sc 0
30
Sc 1
32
Sc 2
48
Type
Other ingredients
Alog P
3.825
Chi 0
22.2148
Chi 1
14.2314
Chi 2
12.8878
In Ch I
InChI=1S/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23+/m0/s1
Mol Wt
418.4860000000002
Pmi X
399.792
Energy
146.72
Sc 3 C
15
Sc 3 P
69
Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)O)OC)OC
Zagreb
160
37 Flag
37
Chi 3 C
2.74418
Chi 3 P
11.5235
Chi V 0
18.5819
Chi V 1
9.74871
Chi V 2
7.81337
C Count
23
Kappa 1
24.6387
Kappa 2
9.86805
Kappa 3
4.44612
Mol Log P
3.587900000000003
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
113.464
Chi 3 Ch
0
Dipole X
0.73897
Dipole Y
3.20179
Dipole Z
-1.22003
Iac Mean
1.39188
In Ch Ikey
NLJJSPKWNBUDNS-DAOPMYJZSA-N
Is Chiral
0
Ob Score
7.8847.8841527.884152208
Suppress
0
Admet Bbb
-0.337
Chi V 3 C
1.44271
Chi V 3 P
6.02392
Es Sum D O
0
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
5
Hbd Count
1
Iac Total
83.5133
Jurs Rasa
0.81648
Jurs Rncg
0.14331
Jurs Rncs
5.31319
Jurs Rpcg
0.13056
Jurs Rpcs
1.00911
Jurs Rpsa
0.18351
Jurs Sasa
599.023
Jurs Tasa
489.091
Jurs Tpsa
109.932
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
108.933
Shadow Xz
62.2079
Shadow Yz
52.1461
Shadow Nu
2.64973
V Adj Equ
333.051
V Adj Mag
384
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 H.mol2
Chi V 3 Ch
0
Dipole Mag
3.50514
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
22.48
Es Sum Ss O
27.72
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.8365
Kappa 2 Am
8.72315
Kappa 3 Am
3.81737
Num Hdonors
2
Num Chains
9
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
3.661
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.702
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
11.419
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
90.2933
Jurs Dpsa 3
61.9038
Jurs Fnsa 1
0.42463
Jurs Fnsa 2
-1.15399
Jurs Fnsa 3
-0.07589
Jurs Fpsa 1
0.57536
Jurs Fpsa 2
0.59852
Jurs Fpsa 3
0.02745
Jurs Pnsa 1
254.365
Jurs Pnsa 2
-691.263
Jurs Pnsa 3
-45.455
Jurs Ppsa 1
344.658
Jurs Ppsa 3
16.4489
Jurs Wnsa 1
152.37
Jurs Wnsa 2
-414.082
Jurs Wnsa 3
-27.2286
Jurs Wpsa 1
206.458
Jurs Wpsa 3
9.85324
Num Pi Bonds
0
Admet Psa 2 D
86.281
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
2
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.861
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.097
Es Sum Sss Nh
0
Es Sum Ssss C
-1.001
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
3.825
Admet Ext Ppb
0.163504
Drug Likeness
0.767
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
7
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
18
Organic Count
30
Rad Of Gyration
2.96214
Shadow Xyfrac
0.60268
Shadow Xzfrac
0.70129
Shadow Yzfrac
0.76446
Strain Energy
81.27
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
418.199
Molecular Sasa
644.433
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3311
Shadow Ylength
11.7895
Shadow Zlength
5.78588
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@]1(C)O)OC)OC)OC)O)OC)OC
Molecular Savol
559.143
Molecule Weight
418.53
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.4162
Admet Solubility
-4.89
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)O)OC)OC
Herb Alias Names
66056-20-0(9S,10R)-4,5,14,15,16-Pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,10-diol(6S,7S,12aR)-5,6,7,8-Tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene-1,7-diolGomisinHAKOS037515109FS-8128DA-63861(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0(2),?]hexadeca-1(12),2(7),3,5,13,15-hexaene-3,10-diol
Minimized Energy
65.45
Molecular Weight
418.200
Molecular Volume
360.83
Molecular Weight
418.5 g/mol
Num Macro Chains
0
Molecular Formula
C23H30O7
Molecular Formula
C23H30O7
Molecular Formula
C23H30O7
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
117.808
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.549
Admet Ext Hepatotoxic
1.85002
Admet Unknown Alog P98
0
Molecular Surface Area
460.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
86.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
10.0436
Fda Maximum Daily Dose (Fdamdd)
0.067
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0543
Admet Ext Ppb Applicability#Mdpvalue
0.894077
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
10.8478
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002621
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009944
Quantitative Estimate Of Drug Likeness（Qed）
0.767