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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9297
- Core Entity Id
- 13501
- Source Entity Count
- 1
- Preferred Name
- Abscisicacid
- Name En
- Pubchem Id
- 131954763
- Smiles Canonical
- CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)O
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- JLIDBLDQVAYHNE-KDSIFHRYSA-N
- Inchi
- InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?/t15-/m1/s1
- Isomeric Smiles
- CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2499
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6050
- Polar Surface Area
- 74.5900
- Molecular Volume
- 230.1500
- Alogp
- 2.1610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Abscisic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abscisicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Abscisicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abscisicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
abscisicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山药;陆地棉;相思子;豌豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN YAO;LU DI MIAN;XIANG SI ZI;WAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yam;Upland Cotton ;Coralhead Plant;Garden Pea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2Z,4E)-5-((S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z,4E)-5-((S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
abscisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-cis-trans-abscisic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Abscisic acid山药;陆地棉;相思子;豌豆SHAN YAO;LU DI MIAN;XIANG SI ZI;WAN DOUCommon Yam;Upland Cotton ;Coralhead Plant;Garden Pea(2Z,4E)-5-((S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid(+)-cis-trans-abscisic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014270
Npass
NPC216719
Tcmid
2592736
Sym Map
SMIT14110SMIT19002
Pub Chem
131954763
Tcmbank
TCMBANKIN033688TCMBANKIN052732TCMBANKIN028527
Etcm Ingredient
Abscisic acid(+)-cis-trans-abscisic acid
Itcmdb Generated
ITX-INGREDIENT-49282218D0D2ITX-INGREDIENT-9C8CBE4192F7ITX-INGREDIENT-A5EFE2958683ITX-INGREDIENT-A93B927AE939
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.11583
Jx
3.0821
Jy
3.17288
Bic
0.67957
Cic
1.13209
Phi
4.27646
Sic
0.73349
Log D
0.737
Sc 0
19
Sc 1
19
Sc 2
29
Type
Other ingredients
Alog P
2.161
Chi 0
14.8449
Chi 1
8.58202
Chi 2
9.02079
In Ch I
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?/t15-/m1/s1
Mol Wt
264.321
Pmi X
104.228
Energy
6.5
Sc 3 C
12
Sc 3 P
34
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@](\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C(=O)O[H])(O[H])C(C([H])([H])[H])=C([H])C1=OCC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
Zagreb
96
37 Flag
37
Chi 3 C
2.77412
Chi 3 P
6.27866
Chi V 0
11.7274
Chi V 1
6.12795
Chi V 2
5.68063
C Count
15
Kappa 1
17.0526
Kappa 2
6.18549
Kappa 3
3.98615
Mol Log P
2.2499
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.126
Chi 3 Ch
0
Dipole X
-0.23273
Dipole Y
-0.71291
Dipole Z
-1.89101
Iac Mean
1.36125
In Ch Ikey
JLIDBLDQVAYHNE-KDSIFHRYSA-N
Is Chiral
0
Suppress
0
Tcm Name
山药;陆地棉;相思子;豌豆
Admet Bbb
-0.692
Chi V 3 C
1.66131
Chi V 3 P
3.56522
Es Sum D O
22.106
Es Sum T N
0
E Adj Equ
229.559
E Adj Mag
339.763
Hba Count
2
Hbd Count
0
Iac Total
53.0888
Jurs Rasa
0.63108
Jurs Rncg
0.22914
Jurs Rncs
5.25408
Jurs Rpcg
0.48051
Jurs Rpcs
5.10651
Jurs Rpsa
0.36891
Jurs Sasa
444.714
Jurs Tasa
280.653
Jurs Tpsa
164.06
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
64.4658
Shadow Xz
54.822
Shadow Yz
40.3351
Shadow Nu
1.82345
Tcm Name2
SHAN YAO;LU DI MIAN;XIANG SI ZI;WAN DOU
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/22.mol2
Reference
2, 658, 5505
Chi V 3 Ch
0
Dipole Mag
2.03428
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
19.431
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5372
Kappa 2 Am
5.22956
Kappa 3 Am
3.27538
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
5.661
Es Sum Dss C
0.076
Es Sum S Ch3
6.997
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-322.502
Jurs Dpsa 3
62.6798
Jurs Fnsa 1
0.86259
Jurs Fnsa 2
-1.43338
Jurs Fnsa 3
-0.13117
Jurs Fpsa 1
0.1374
Jurs Fpsa 2
0.0809
Jurs Fpsa 3
0.00977
Jurs Pnsa 1
383.608
Jurs Pnsa 2
-637.442
Jurs Pnsa 3
-58.332
Jurs Ppsa 1
61.1061
Jurs Ppsa 3
4.34775
Jurs Wnsa 1
170.596
Jurs Wnsa 2
-283.479
Jurs Wnsa 3
-25.9411
Jurs Wpsa 1
27.1747
Jurs Wpsa 3
1.9335
Num Pi Bonds
0
Tcm Name En
Common Yam;Upland Cotton ;Coralhead Plant;Garden Pea
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Admet Psa 2 D
76.232
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.256
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.864
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.161
Admet Ext Ppb
1.03513
Drug Likeness
0.605
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
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
4
Es Count S Ch3
4
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
20
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
2.57824
Shadow Xyfrac
0.5952
Shadow Xzfrac
0.61785
Shadow Yzfrac
0.67906
Strain Energy
5.62
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
264.136
Molecular Sasa
449.367
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7198
Shadow Ylength
8.51496
Shadow Zlength
6.97566
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C
Molecular Savol
392.523
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.75362
Admet Solubility
-2.472
Canonical Smiles
CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
Herb Alias Names
(2Z,4E)-5-((S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid
Minimized Energy
0.88
Molecular Weight
264.140
Molecular Volume
230.15
Molecular Weight
264.317264.32 g/mol
Molecule Formula
C15H20O4
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.568
Admet Ext Hepatotoxic
-3.30182
Admet Unknown Alog P98
0
Molecular Surface Area
307.79
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
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.314
Admet Ext Ppb Applicability#Md
9.44758
Fda Maximum Daily Dose (Fdamdd)
0.751
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3832
Admet Ext Ppb Applicability#Mdpvalue
0.981199
Molecular Fractional Polar Surface Area
0.242
Admet Ext Hepatotoxic Applicability#Md
9.0706
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.064862
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.421684
Quantitative Estimate Of Drug Likeness（Qed）
0.605