ITCMDBv1
IngredientID 20126

Gibberellin a9

C19H24O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20126
Core Entity Id
25549
Source Entity Count
1
Preferred Name
Gibberellin a9
Name En
Pubchem Id
5281984
Smiles Canonical
CC12CCCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O
Molecular Formula
C19H24O4
Molecular Weight
316.3970
Inchikey
MHVYWTXXZIFXDT-YGNOGLJPSA-N
Inchi
InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O
Cas Id
427-77-0
Ob Score
16.3960
Mol Logp
3.1654
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.5960
Polar Surface Area
63.6000
Molecular Volume
263.0800
Alogp
2.8000

Names

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

Name
Gibberellin A9
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gibberellin A9
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gibberellin A9
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gibberellin a9
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gibberellin a9
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gibberellin A9
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,5R,8R,9S,10R,11R)-11-Methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
427-77-0
Role
alias
Source
HERB_v2
Preferred
No
Name
427-77-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:29605
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:29605
Role
alias
Source
HERB_v2
Preferred
No
Name
Gibbane-1,10-dicarboxylic acid, 4a-hydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,4a.alpha.,4b.beta.,10.beta.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gibbane-1,10-dicarboxylic acid, 4a-hydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SWC5WIK98K
Role
alias
Source
HERB_v2
Preferred
No
Name
SWC5WIK98K
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SWC5WIK98K
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SWC5WIK98K
Role
alias
Source
itcmdb_public
Preferred
No
Name
gibberellin a9
Role
alias
Source
TCMBank
Preferred
No
Name
GA9
Role
preferred
Source
TCMBank
Preferred
Yes
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,11R)-11-Methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid(1R,4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid427-77-0CHEBI:29605Gibbane-1,10-dicarboxylic acid, 4a-hydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,4a.alpha.,4b.beta.,10.beta.)-Gibbane-1,10-dicarboxylic acid, 4a-hydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-SWC5WIK98KUNII-SWC5WIK98KGA9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.

Cas
427-77-0
Herb
HBIN027642
Npass
NPC124170
Tcmid
8374
Tcmsp
MOL005249
Sym Map
SMIT07034
Pub Chem
5281984
Tcmbank
TCMBANKIN038354TCMBANKIN002313
Etcm Ingredient
Gibberellin A9GA9
Itcmdb Generated
ITX-INGREDIENT-C3B7695F15F0ITX-INGREDIENT-59C230C5DF2DITX-INGREDIENT-988B9121514B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.79508
Jx
1.71406
Jy
1.76252
Bic
0.77342
Cic
0.72847
Phi
2.47713
Sic
0.83896
Log D
2.787
Sc 0
23
Sc 1
27
Sc 2
47
Type
Other ingredients
Alog P
2.8
Chi 0
16.1983
Chi 1
10.8505
Chi 2
11.4539
In Ch I
InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
Mol Wt
316.397
Pmi X
172.105
Cas Id
427-77-0
Energy
81.85
Sc 3 C
19
Sc 3 P
76
Smiles
CC12CCCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O
Zagreb
148
37 Flag
37
Chi 3 C
2.96296
Chi 3 P
10.6038
Chi V 0
13.6382
Chi V 1
8.99022
Chi V 2
9.00824
C Count
19
Kappa 1
15.2702
Kappa 2
4.39203
Kappa 3
1.52354
Mol Log P
3.165400000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.562
Chi 3 Ch
0
Dipole X
3.07348
Dipole Y
3.47902
Dipole Z
-0.27903
Iac Mean
1.32587
In Ch Ikey
MHVYWTXXZIFXDT-YGNOGLJPSA-N
Is Chiral
0
Ob Score
16.39616.3960789216.396079
Suppress
0
Tcm Name
桃仁
Admet Bbb
-0.307
Chi V 3 C
2.15601
Chi V 3 P
8.29189
Es Sum D O
25.031
Es Sum T N
0
E Adj Equ
404.256
E Adj Mag
616.131
Hba Count
3
Hbd Count
0
Iac Total
62.316
Jurs Rasa
0.70092
Jurs Rncg
0.19569
Jurs Rncs
7.54831
Jurs Rpcg
0.35691
Jurs Rpcs
0.1724
Jurs Rpsa
0.29907
Jurs Sasa
447.955
Jurs Tasa
313.984
Jurs Tpsa
133.971
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
69.1672
Shadow Xz
51.5497
Shadow Yz
39.632
Shadow Nu
1.69449
Tcm Name2
Prunus persica
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3331.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.65056
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
10.156
Es Sum Ss O
6.098
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3521
Kappa 2 Am
3.96975
Kappa 3 Am
1.34773
Num Hdonors
1
Num Chains
5
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
4.254
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.379
Es Sum S Ch3
1.964
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-420.421
Jurs Dpsa 3
54.7255
Jurs Fnsa 1
0.96926
Jurs Fnsa 2
-1.64199
Jurs Fnsa 3
-0.11824
Jurs Fpsa 1
0.03073
Jurs Fpsa 2
0.02305
Jurs Fpsa 3
0.00393
Jurs Pnsa 1
434.188
Jurs Pnsa 2
-735.534
Jurs Pnsa 3
-52.9626
Jurs Ppsa 1
13.767
Jurs Ppsa 3
1.7629
Jurs Wnsa 1
194.496
Jurs Wnsa 2
-329.486
Jurs Wnsa 3
-23.7249
Jurs Wpsa 1
6.16699
Jurs Wpsa 3
0.7897
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
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.446
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.086
Es Sum Sss Nh
0
Es Sum Ssss C
-1.335
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.8
Admet Ext Ppb
2.22362
Drug Likeness
0.596
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
0
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
3
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
21
Organic Count
23
Rad Of Gyration
2.47286
Shadow Xyfrac
0.70292
Shadow Xzfrac
0.698
Shadow Yzfrac
0.68248
Strain Energy
13.18
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
316.167
Molecular Sasa
452.917
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1868
Shadow Ylength
8.79606
Shadow Zlength
6.60181
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
2
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O
Molecular Savol
390.891
Molecule Weight
316.43
Num Atom Classes
23
Num Bridge Bonds
18
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.43706
Admet Solubility
-4.698
Canonical Smiles
CC12CCCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O
Herb Alias Names
427-77-0SWC5WIK98KUNII-SWC5WIK98KCHEBI:29605Gibbane-1,10-dicarboxylic acid, 4a-hydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-(1R,2R,5R,8R,9S,10R,11R)-11-Methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid(1R,4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acidGibbane-1,10-dicarboxylic acid, 4a-hydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,4a.alpha.,4b.beta.,10.beta.)-(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid
Minimized Energy
68.67
Molecular Weight
316.170
Molecular Volume
263.08
Molecular Weight
316.39
Num Macro Chains
0
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
4
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.466
Admet Ext Hepatotoxic
-6.20168
Admet Unknown Alog P98
0
Molecular Surface Area
299.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.246
Admet Ext Ppb Applicability#Md
7.56443
Fda Maximum Daily Dose (Fdamdd)
0.619
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.08738
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.212
Admet Ext Hepatotoxic Applicability#Md
9.30073
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.742773
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.3132
Quantitative Estimate Of Drug Likeness（Qed）
0.596