ITCMDBv1
IngredientID 20099

Gibberellin 7

C19H22O5

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20099
Core Entity Id
25519
Source Entity Count
1
Preferred Name
Gibberellin 7
Name En
Pubchem Id
92782
Smiles Canonical
CC12C(C=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O
Molecular Formula
C19H22O5
Molecular Weight
330.3800
Inchikey
SEEGHKWOBVVBTQ-NFMPGMCNSA-N
Inchi
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
Isomeric Smiles
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O
Cas Id
Ob Score
73.8006
Mol Logp
1.9122
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.5670
Polar Surface Area
83.8300
Molecular Volume
263.0800
Alogp
1.5240

Names

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

Name
Gibberellin 7
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gibberellin 7
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gibberellin 7
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gibberellin 7
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gibberellin 7
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a-dihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
510-75-8
Role
alias
Source
HERB_v2
Preferred
No
Name
510-75-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:32903
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:32903
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:32903
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60896860
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60896860
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-117-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-117-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-117-0
Role
alias
Source
HERB_v2
Preferred
No
Name
GA7
Role
alias
Source
TCMBank
Preferred
No
Name
Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gibberellin A7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gibberellin A7
Role
alias
Source
HERB_v2
Preferred
No
Name
O302R26800
Role
alias
Source
HERB_v2
Preferred
No
Name
O302R26800
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-O302R26800
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-O302R26800
Role
alias
Source
itcmdb_public
Preferred
No
Name
桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus persica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
TAO REN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a-dihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid510-75-8CHEBI:32903DTXSID60896860EINECS 208-117-0GA7Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-Gibberellin A7O302R26800UNII-O302R26800桃仁Prunus persicaTAO REN8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027614
Npass
NPC299443
Tcmsp
MOL001358
Sym Map
SMIT03796
Pub Chem
92782
Tcmbank
TCMBANKIN012638TCMBANKIN023234
Etcm Ingredient
gibberellin 7GA7
Itcmdb Generated
ITX-INGREDIENT-65CE6BB6ED9BITX-INGREDIENT-97ED305B4508ITX-INGREDIENT-A6DD75BD033B

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.0535
Jx
1.74067
Jy
1.79679
Bic
0.8107
Cic
0.53145
Phi
2.55314
Sic
0.88408
Log D
1.521
Sc 0
24
Sc 1
28
Sc 2
49
Type
Other ingredients
Alog P
1.524
Chi 0
17.0685
Chi 1
11.2712
Chi 2
11.9003
In Ch I
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
Mol Wt
330.38
Pmi X
187.428
Energy
85.36
Sc 3 C
20
Sc 3 P
80
Smiles
CC12C(C=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O
Zagreb
154
37 Flag
37
Chi 3 C
3.07055
Chi 3 P
11.2465
Chi V 0
13.6961
Chi V 1
8.78533
Chi V 2
8.72247
C Count
19
Kappa 1
16.1939
Kappa 2
4.6364
Kappa 3
1.58812
Mol Log P
1.9122
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.886
Chi 3 Ch
0
Dipole X
-2.80672
Dipole Y
2.28725
Dipole Z
-2.46427
Iac Mean
1.38382
In Ch Ikey
SEEGHKWOBVVBTQ-NFMPGMCNSA-N
Is Chiral
0
Ob Score
73.80061873.8006182473.801
Suppress
0
Tcm Name
桃仁
Admet Bbb
-1.031
Chi V 3 C
2.08971
Chi V 3 P
8.01603
Es Sum D O
25.043
Es Sum T N
0
E Adj Equ
426.155
E Adj Mag
648.242
Hba Count
3
Hbd Count
1
Iac Total
63.6561
Jurs Rasa
0.6182
Jurs Rncg
0.18742
Jurs Rncs
7.55072
Jurs Rpcg
0.30262
Jurs Rpcs
0.36545
Jurs Rpsa
0.38179
Jurs Sasa
455.932
Jurs Tasa
281.861
Jurs Tpsa
174.071
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
68.4788
Shadow Xz
55.6908
Shadow Yz
42.0996
Shadow Nu
1.48258
Tcm Name2
Prunus persica
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/桃仁/Prunus persica/3D/GA7.mol2
Chi V 3 Ch
0
Dipole Mag
4.3797
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
20.659
Es Sum Ss O
5.922
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9942
Kappa 2 Am
4.08661
Kappa 3 Am
1.36287
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
4.202
Es Sum Dds N
0
Es Sum Ds Ch
3.459
Es Sum Dss C
-0.172
Es Sum S Ch3
1.681
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-407.626
Jurs Dpsa 3
70.2483
Jurs Fnsa 1
0.94702
Jurs Fnsa 2
-1.95988
Jurs Fnsa 3
-0.14773
Jurs Fpsa 1
0.05297
Jurs Fpsa 2
0.04744
Jurs Fpsa 3
0.00635
Jurs Pnsa 1
431.779
Jurs Pnsa 2
-893.568
Jurs Pnsa 3
-67.3521
Jurs Ppsa 1
24.1526
Jurs Ppsa 3
2.8962
Jurs Wnsa 1
196.862
Jurs Wnsa 2
-407.406
Jurs Wnsa 3
-30.708
Jurs Wpsa 1
11.0119
Jurs Wpsa 3
1.32046
Num Pi Bonds
0
Tcm Name En
TAO REN
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
85.162
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.364
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.801
Es Sum Sss Nh
0
Es Sum Ssss C
-2.445
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.524
Admet Ext Ppb
-1.71232
Drug Likeness
0.567
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
2.52508
Shadow Xyfrac
0.6865
Shadow Xzfrac
0.66212
Shadow Yzfrac
0.62573
Strain Energy
13.39
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
330.147
Molecular Sasa
451.684
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1669
Shadow Ylength
8.93261
Shadow Zlength
7.53202
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
3
Isomeric Smiles
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O
Molecular Savol
393.874
Molecule Weight
330.41
Num Atom Classes
24
Num Bridge Bonds
18
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.7445
Admet Solubility
-3.377
Canonical Smiles
CC12C(C=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O
Herb Alias Names
Gibberellin A7510-75-8UNII-O302R26800EINECS 208-117-0O302R26800CHEBI:32903DTXSID60896860(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acidGibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Minimized Energy
71.97
Molecular Weight
330.150
Molecular Volume
263.08
Molecular Weight
330.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
4
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.092
Admet Ext Hepatotoxic
-8.63019
Admet Unknown Alog P98
0
Molecular Surface Area
304.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.326
Admet Ext Ppb Applicability#Md
12.4287
Fda Maximum Daily Dose (Fdamdd)
0.890
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.67125
Admet Ext Ppb Applicability#Mdpvalue
0.032635
Molecular Fractional Polar Surface Area
0.275
Admet Ext Hepatotoxic Applicability#Md
10.1479
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.51855
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.064696
Quantitative Estimate Of Drug Likeness（Qed）
0.567