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Herb: 1Ingredient: 1Target: 6Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42004
- Core Entity Id
- 85015
- Source Entity Count
- 1
- Preferred Name
- (-)-guaia-l(10),11-diene-15-carboxylic acid
- Name En
- Pubchem Id
- Smiles Canonical
- C=C(C)[C@@H]1CCCC(C(=O)O)=C2CC[C@H](C)[C@@H]2C1
- Molecular Formula
- C16H24O2
- Molecular Weight
- 248.3610
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.5930
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 226.3700
- Alogp
- 4.5930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-guaia-l(10),11-diene-15-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-guaia-l(10),11-diene-15-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沉香Aquilaria agallochaCHEN XIANG5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN006450
Etcm Ingredient
(-)-guaia-l(10),11-diene-15-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-30A8E9EB6B45ITX-INGREDIENT-A124FB337955
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72548
Jx
2.29491
Jy
2.32846
Bic
0.83541
Cic
0.44444
Phi
4.05828
Sic
0.89341
Log D
3.129
Sc 0
18
Sc 1
19
Sc 2
27
Alog P
4.593
Chi 0
13.2841
Chi 1
8.5029
Chi 2
7.96091
Pmi X
129.192
Energy
42.5
Sc 3 C
7
Sc 3 P
35
Smiles
C1(=C(C(O[H])=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C2([H])[H])[C@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
92
37 Flag
37
Chi 3 C
1.47728
Chi 3 P
6.27253
Chi V 0
11.5373
Chi V 1
7.10941
Chi V 2
6.1026
C Count
16
Kappa 1
14.41
Kappa 2
5.96982
Kappa 3
3.13469
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
73.577
Chi 3 Ch
0
Dipole X
-3.92945
Dipole Y
-2.52924
Dipole Z
0.09278
Iac Mean
1.20091
Is Chiral
0
Tcm Name
沉香
Admet Bbb
0.662
Chi V 3 C
0.9381
Chi V 3 P
4.864
Es Sum D O
11.408
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
1
Hbd Count
0
Iac Total
50.4382
Jurs Rasa
0.78206
Jurs Rncg
0.26514
Jurs Rncs
12.216
Jurs Rpcg
0.92308
Jurs Rpcs
9.36388
Jurs Rpsa
0.21793
Jurs Sasa
422.17
Jurs Tasa
330.166
Jurs Tpsa
92.0038
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
67.8458
Shadow Xz
42.1615
Shadow Yz
35.9883
Shadow Nu
1.95981
Tcm Name2
Aquilaria agallocha
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/(-)-guaia-l(10),11-diene-15-carboxylic acid.mol2
Chi V 3 Ch
0
Dipole Mag
4.67398
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
9.388
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5395
Kappa 2 Am
5.39523
Kappa 3 Am
2.7688
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
1
Es Count D O
1
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
4.112
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
2.565
Es Sum S Ch3
4.39
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-393.187
Jurs Dpsa 3
44.8125
Jurs Fnsa 1
0.96567
Jurs Fnsa 2
-1.19504
Jurs Fnsa 3
-0.09904
Jurs Fpsa 1
0.03432
Jurs Fpsa 2
0.01063
Jurs Fpsa 3
0.00711
Jurs Pnsa 1
407.679
Jurs Pnsa 2
-504.508
Jurs Pnsa 3
-41.8089
Jurs Ppsa 1
14.4916
Jurs Ppsa 3
3.0036
Jurs Wnsa 1
172.11
Jurs Wnsa 2
-212.988
Jurs Wnsa 3
-17.6505
Jurs Wpsa 1
6.1179
Jurs Wpsa 3
1.26803
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.099
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.701
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.593
Admet Ext Ppb
3.64676
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
4
Es Count S Ch3
2
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
2.23127
Shadow Xyfrac
0.68064
Shadow Xzfrac
0.62471
Shadow Yzfrac
0.70757
Strain Energy
9.49
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
248.178
Molecular Sasa
456.667
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5007
Shadow Ylength
8.66719
Shadow Zlength
5.86826
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Molecular Savol
391.516
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.051891
Admet Solubility
-4.945
Minimized Energy
33.01
Molecular Weight
248.180
Molecular Volume
226.37
Molecular Weight
248.361
Num Macro Chains
0
Molecular Formula
C16H24O2
Molecular Formula
C16H24O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.676
Admet Ext Hepatotoxic
-7.71825
Admet Unknown Alog P98
0
Molecular Surface Area
274.48
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.172
Admet Ext Ppb Applicability#Md
8.86789
Fda Maximum Daily Dose (Fdamdd)
0.567
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.79002
Admet Ext Ppb Applicability#Mdpvalue
0.998211
Molecular Fractional Polar Surface Area
0.135
Admet Ext Hepatotoxic Applicability#Md
9.45712
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.471423
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.247948
Quantitative Estimate Of Drug Likeness（Qed）
0.744