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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16148
- Core Entity Id
- 21118
- Source Entity Count
- 1
- Preferred Name
- Damsinic acid
- Name En
- Pubchem Id
- 11747064
- Smiles Canonical
- CC1CCC(CC2(C1CCC2=O)C)C(=C)C(=O)O
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- CRXWIWHBLVNJSP-LIBKGXAOSA-N
- Inchi
- InChI=1S/C15H22O3/c1-9-4-5-11(10(2)14(17)18)8-15(3)12(9)6-7-13(15)16/h9,11-12H,2,4-8H2,1,3H3,(H,17,18)/t9-,11+,12-,15-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H](C[C@]2([C@H]1CCC2=O)C)C(=C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0488
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7660
- Polar Surface Area
- 54.3700
- Molecular Volume
- 221.9200
- Alogp
- 3.1450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Damsinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Damsinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Damsinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
damsinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-((3aS,5R,8S,8aS)-3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(3aS,5R,8S,8aS)-3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2286470
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2286470
Role
alias
Source
HERB_v2
Preferred
No
Name
DAMCINIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
DAMCINIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19973122
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19973122
Role
alias
Source
HERB_v2
Preferred
No
Name
damsinicacid
Role
alias
Source
TCMBank
Preferred
No
Name
豚草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ragweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-((3aS,5R,8S,8aS)-3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoic acid2-[(3aS,5R,8S,8aS)-3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acidCHEMBL2286470DAMCINIC ACIDSCHEMBL19973122damsinicacid豚草TUN CAOCommon Ragweed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022629
Npass
NPC18543
Tcmid
260484624
Tcm Id
19883222975176
Pub Chem
11747064
Tcmbank
TCMBANKIN034969TCMBANKIN055589
Etcm Ingredient
Damsinic acid
Itcmdb Generated
ITX-INGREDIENT-8FADF8119415ITX-INGREDIENT-7CBF06656166
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53049
Jx
2.24175
Jy
2.28926
Bic
0.79169
Cic
0.63943
Phi
3.45363
Sic
0.84665
Log D
1.757
Sc 0
18
Sc 1
19
Sc 2
29
Alog P
3.145
Chi 0
13.4996
Chi 1
8.35889
Chi 2
8.21268
In Ch I
InChI=1S/C15H22O3/c1-9-4-5-11(10(2)14(17)18)8-15(3)12(9)6-7-13(15)16/h9,11-12H,2,4-8H2,1,3H3,(H,17,18)/t9-,11+,12-,15-/m0/s1
Mol Wt
250.3379999999999
Pmi X
96.5984
Energy
37.92
Sc 3 C
10
Sc 3 P
39
Smiles
CC1CCC(CC2(C1CCC2=O)C)C(=C)C(=O)O
Zagreb
96
Chi 3 C
1.94289
Chi 3 P
7.06035
Chi V 0
11.2384
Chi V 1
6.81354
Chi V 2
6.27188
Kappa 1
14.41
Kappa 2
5.17479
Kappa 3
2.52465
Mol Log P
3.048800000000002
Sc 3 Ch
0
Alog P Mr
69.012
Chi 3 Ch
0
Dipole X
0.51882
Dipole Y
0.45245
Dipole Z
-0.47179
Iac Mean
1.28528
In Ch Ikey
CRXWIWHBLVNJSP-LIBKGXAOSA-N
Is Chiral
0
Tcm Name
豚草
Admet Bbb
-0.059
Chi V 3 C
1.34506
Chi V 3 P
5.23306
Es Sum D O
23.275
Es Sum T N
0
E Adj Equ
229.559
E Adj Mag
339.763
Hba Count
2
Hbd Count
0
Iac Total
51.4114
Jurs Rasa
0.67244
Jurs Rncg
0.24481
Jurs Rncs
11.3843
Jurs Rpcg
0.59345
Jurs Rpcs
5.16008
Jurs Rpsa
0.32755
Jurs Sasa
414.492
Jurs Tasa
278.721
Jurs Tpsa
135.77
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
65.9791
Shadow Xz
43.5336
Shadow Yz
34.8818
Shadow Nu
2.05531
Tcm Name2
TUN CAO
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/1897.mol2
Reference
4
Chi V 3 Ch
0
Dipole Mag
0.83455
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
9.097
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.4712
Kappa 2 Am
4.6147
Kappa 3 Am
2.19473
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
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
3.704
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.312
Es Sum S Ch3
4.24
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.805
Jurs Dpsa 3
54.3394
Jurs Fnsa 1
0.86889
Jurs Fnsa 2
-1.16459
Jurs Fnsa 3
-0.12322
Jurs Fpsa 1
0.1311
Jurs Fpsa 2
0.06309
Jurs Fpsa 3
0.00788
Jurs Pnsa 1
360.148
Jurs Pnsa 2
-482.71
Jurs Pnsa 3
-51.0702
Jurs Ppsa 1
54.3434
Jurs Ppsa 3
3.26923
Jurs Wnsa 1
149.278
Jurs Wnsa 2
-200.079
Jurs Wnsa 3
-21.1682
Jurs Wpsa 1
22.5249
Jurs Wpsa 3
1.35507
Num Pi Bonds
0
Tcm Name En
Common Ragweed
Admet Psa 2 D
55.417
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
4.169
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.894
Es Sum Sss Nh
0
Es Sum Ssss C
-0.321
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.145
Admet Ext Ppb
2.28299
Drug Likeness
0.766
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
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
2.43645
Shadow Xyfrac
0.63901
Shadow Xzfrac
0.63103
Shadow Yzfrac
0.69435
Strain Energy
5.05
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
250.157
Molecular Sasa
432.383
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9076
Shadow Ylength
8.671
Shadow Zlength
5.79357
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1CC[C@H](C[C@]2([C@H]1CCC2=O)C)C(=C)C(=O)O
Molecular Savol
372.712
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.68456
Admet Solubility
-3.876
Canonical Smiles
CC1CCC(CC2(C1CCC2=O)C)C(=C)C(=O)O
Herb Alias Names
DAMCINIC ACID2-((3aS,5R,8S,8aS)-3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoic acid2-[(3aS,5R,8S,8aS)-3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acidCHEMBL2286470SCHEMBL19973122
Minimized Energy
32.87
Molecular Weight
250.160
Molecular Volume
221.92
Molecular Weight
250.33 g/mol
Num Macro Chains
0
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
2
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
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.499
Admet Ext Hepatotoxic
-7.11608
Admet Unknown Alog P98
0
Molecular Surface Area
272.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.244
Admet Ext Ppb Applicability#Md
8.57954
Fda Maximum Daily Dose (Fdamdd)
0.303
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.4622
Admet Ext Ppb Applicability#Mdpvalue
0.999578
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
9.16147
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.911269
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.37741
Quantitative Estimate Of Drug Likeness（Qed）
0.766