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Herb: 1Ingredient: 1Target: 12Links: 25
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43244
- Core Entity Id
- 86255
- Source Entity Count
- 1
- Preferred Name
- (-)-cadin-4,10(15)-dien-11-oic acid
- Name En
- Pubchem Id
- 25112513
- Smiles Canonical
- C=C1CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)CC[C@H]12
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3340
- Inchikey
- DTPZSZZVUKXNSJ-MGPQQGTHSA-N
- Inchi
- InChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12-14H,3-7H2,1-2H3,(H,16,17)/t12-,13-,14-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.9420
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 210.6000
- Alogp
- 3.9420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-cadin-4,10(15)-dien-11-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-cadin-4,10(15)-dien-11-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山慈菇Cremastra appendiculataAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN010799
Etcm Ingredient
(-)-cadin-4,10(15)-dien-11-oic acid
Itcmdb Generated
ITX-INGREDIENT-0CB0201A57EAITX-INGREDIENT-615CC71312D2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61687
Jx
2.26007
Jy
2.29312
Bic
0.82345
Cic
0.47058
Phi
3.52614
Sic
0.88487
Log D
2.496
Sc 0
17
Sc 1
18
Sc 2
26
Alog P
3.942
Chi 0
12.577
Chi 1
8.0029
Chi 2
7.60736
Pmi X
120.655
Energy
9.12
Sc 3 C
7
Sc 3 P
34
Smiles
C1([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C(C(=O)O[H])=C2[H])[C@@]2([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
Zagreb
88
37 Flag
37
Chi 3 C
1.47728
Chi 3 P
6.03094
Chi V 0
10.7777
Chi V 1
6.62027
Chi V 2
5.82437
C Count
15
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
2.7128
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
69.243
Chi 3 Ch
0
Dipole X
-0.79058
Dipole Y
4.4707
Dipole Z
0.20276
Iac Mean
1.21589
Is Chiral
0
Tcm Name
山慈菇
Admet Bbb
0.461
Chi V 3 C
0.99042
Chi V 3 P
4.53148
Es Sum D O
11.096
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.75991
Jurs Rncg
0.27299
Jurs Rncs
13.0455
Jurs Rpcg
0.93248
Jurs Rpcs
9.00876
Jurs Rpsa
0.24008
Jurs Sasa
406.191
Jurs Tasa
308.67
Jurs Tpsa
97.5209
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
70.064
Shadow Xz
33.4578
Shadow Yz
32.469
Shadow Nu
2.52798
Tcm Name2
Cremastra appendiculata
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/(-)-cadin-4,10(15)-dien-11-oic acid.mol2
Chi V 3 Ch
0
Dipole Mag
4.54458
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
9.128
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5639
Kappa 2 Am
4.77117
Kappa 3 Am
2.36892
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
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
4.185
Es Sum Dds N
0
Es Sum Ds Ch
2.033
Es Sum Dss C
1.223
Es Sum S Ch3
4.497
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-375.276
Jurs Dpsa 3
45.9541
Jurs Fnsa 1
0.96194
Jurs Fnsa 2
-1.15624
Jurs Fnsa 3
-0.10605
Jurs Fpsa 1
0.03805
Jurs Fpsa 2
0.01165
Jurs Fpsa 3
0.00708
Jurs Pnsa 1
390.734
Jurs Pnsa 2
-469.654
Jurs Pnsa 3
-43.075
Jurs Ppsa 1
15.4577
Jurs Ppsa 3
2.87914
Jurs Wnsa 1
158.713
Jurs Wnsa 2
-190.77
Jurs Wnsa 3
-17.4967
Jurs Wpsa 1
6.27877
Jurs Wpsa 3
1.16948
Num Pi Bonds
0
Tcm Name En
Asarum sagittarioides
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
3.978
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.189
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
3.942
Admet Ext Ppb
3.84089
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
1
Es Count Dss C
3
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
22
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.04292
Shadow Xyfrac
0.64742
Shadow Xzfrac
0.73316
Shadow Yzfrac
0.75846
Strain Energy
2.47
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
234.162
Molecular Sasa
429.73
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7408
Shadow Ylength
10.0756
Shadow Zlength
4.24874
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Molecular Savol
370.02
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.636207
Admet Solubility
-4.335
Minimized Energy
6.65
Molecular Weight
234.160
Molecular Volume
210.6
Molecular Weight
234.334
Num Macro Chains
0
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
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
-3.504
Admet Ext Hepatotoxic
-5.69892
Admet Unknown Alog P98
0
Molecular Surface Area
254.84
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
1
Molecular Fractional Polar Sasa
0.183
Admet Ext Ppb Applicability#Md
9.1241
Fda Maximum Daily Dose (Fdamdd)
0.102
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.72209
Admet Ext Ppb Applicability#Mdpvalue
0.994476
Molecular Fractional Polar Surface Area
0.146
Admet Ext Hepatotoxic Applicability#Md
10.7679
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.498294
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012629
Quantitative Estimate Of Drug Likeness（Qed）
0.740