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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14184
- Core Entity Id
- 18933
- Source Entity Count
- 1
- Preferred Name
- Chaulmoogric acid
- Name En
- Pubchem Id
- 12302887
- Smiles Canonical
- C1CC(C=C1)CCCCCCCCCCCCC(=O)O
- Molecular Formula
- C18H32O2
- Molecular Weight
- 280.4520
- Inchikey
- XMVQWNRDPAAMJB-QGZVFWFLSA-N
- Inchi
- InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1
- Isomeric Smiles
- C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.7184
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3460
- Polar Surface Area
- 37.2900
- Molecular Volume
- 267.5300
- Alogp
- 6.2840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chaulmoogric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chaulmoogric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chaulmoogric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chaulmoogric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chaulmoogric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-13-(cyclopent-2-en-1-yl)tridecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-13-(cyclopent-2-en-1-yl)tridecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Cyclopentene-1-tridecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Cyclopentene-1-tridecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-chaulmoogric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-chaulmoogric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-(Cyclopent-2-enyl)tridecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-(Cyclopent-2-enyl)tridecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13-[(1S)-cyclopent-2-en-1-yl]tridecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13-[(1S)-cyclopent-2-en-1-yl]tridecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclopentene-1-tridecanoic acid, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclopentene-1-tridecanoic acid, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
29106-32-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
29106-32-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6TD35V6OLU
Role
alias
Source
itcmdb_public
Preferred
No
Name
6TD35V6OLU
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:61391
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:61391
Role
alias
Source
HERB_v2
Preferred
No
Name
chaulmoogricacid
Role
alias
Source
TCMBank
Preferred
No
Name
大风子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA FENG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chaulmoogratree Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-13-(cyclopent-2-en-1-yl)tridecanoic acid(S)-2-Cyclopentene-1-tridecanoic acid(S)-chaulmoogric acid13-(Cyclopent-2-enyl)tridecanoic acid13-[(1S)-cyclopent-2-en-1-yl]tridecanoic acid2-Cyclopentene-1-tridecanoic acid, (S)-29106-32-96TD35V6OLUCHEBI:61391chaulmoogricacid大风子DA FENG ZIChaulmoogratree Seed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020244
Npass
NPC168211
Tcmid
307633485
Sym Map
SMIT22894
Tcm Id
22009220105789
Pub Chem
12302887441446
Tcmbank
TCMBANKIN032667TCMBANKIN053246
Etcm Ingredient
Chaulmoogric acid
Itcmdb Generated
ITX-INGREDIENT-744439124906ITX-INGREDIENT-E1084098F972ITX-INGREDIENT-DEC1CE2753DE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.42321
Jx
1.6822
Jy
1.70288
Bic
0.54339
Cic
1.8987
Phi
10.572
Sic
0.56068
Log D
4.836
Sc 0
20
Sc 1
20
Sc 2
22
Type
Other ingredients
Alog P
6.284
Chi 0
14.4684
Chi 1
9.78769
Chi 2
7.65721
In Ch I
InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1
Mol Wt
280.4519999999999
Pmi X
21.1597
Energy
13.92
Sc 3 C
2
Sc 3 P
22
Smiles
C1CC(C=C1)CCCCCCCCCCCCC(=O)O
Zagreb
84
Chi 3 C
0.61237
Chi 3 P
5.11859
Chi V 0
12.987
Chi V 1
8.67269
Chi V 2
6.23352
Kappa 1
18.05
Kappa 2
12.719
Kappa 3
11.3802
Mol Log P
5.718400000000004
Sc 3 Ch
0
Version
v2
Alog P Mr
85.547
Chi 3 Ch
0
Dipole X
-6.51417
Dipole Y
13.5546
Dipole Z
0.20826
Iac Mean
1.14161
In Ch Ikey
XMVQWNRDPAAMJB-QGZVFWFLSA-N
Is Chiral
0
Suppress
0
Tcm Name
大风子
Admet Bbb
1.185
Chi V 3 C
0.23121
Chi V 3 P
4.32792
Es Sum D O
10.339
Es Sum T N
0
E Adj Equ
199.966
E Adj Mag
240.215
Hba Count
1
Hbd Count
0
Iac Total
59.3642
Jurs Rasa
0.81132
Jurs Rncg
0.22995
Jurs Rncs
12.4671
Jurs Rpcg
0.88513
Jurs Rpcs
8.97889
Jurs Rpsa
0.18867
Jurs Sasa
573.952
Jurs Tasa
465.663
Jurs Tpsa
108.29
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
90.0766
Shadow Xz
71.8251
Shadow Yz
16.5342
Shadow Nu
5.50104
Tcm Name2
DA FENG ZI
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1329.mol2
Reference
6, 658, 5501
Chi V 3 Ch
0
Dipole Mag
15.0401
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
8.522
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4216
Kappa 2 Am
12.1367
Kappa 3 Am
10.8153
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
4.741
Es Sum Dss C
-0.655
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-493.766
Jurs Dpsa 3
57.0977
Jurs Fnsa 1
0.93014
Jurs Fnsa 2
-1.34195
Jurs Fnsa 3
-0.09318
Jurs Fpsa 1
0.06985
Jurs Fpsa 2
0.02037
Jurs Fpsa 3
0.00631
Jurs Pnsa 1
533.859
Jurs Pnsa 2
-770.211
Jurs Pnsa 3
-53.4755
Jurs Ppsa 1
40.0934
Jurs Ppsa 3
3.62222
Jurs Wnsa 1
306.41
Jurs Wnsa 2
-442.065
Jurs Wnsa 3
-30.6924
Jurs Wpsa 1
23.0117
Jurs Wpsa 3
2.07898
Num Pi Bonds
0
Tcm Name En
Chaulmoogratree Seed
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
17.16
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.889
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
6.284
Admet Ext Ppb
4.77905
Drug Likeness
0.346
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
2
Es Count Dss C
1
Es Count S Ch3
0
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
1
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
5
Organic Count
20
Rad Of Gyration
5.82604
Shadow Xyfrac
0.68787
Shadow Xzfrac
0.7422
Shadow Yzfrac
0.69458
Strain Energy
2.47
Es Count Ss Ch2
14
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
280.24
Molecular Sasa
569.755
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.0728
Shadow Ylength
5.6755
Shadow Zlength
4.19425
Admet Bbb Level
0
Isomeric Smiles
C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O
Molecular Savol
485.949
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.94719
Admet Solubility
-4.894
Canonical Smiles
C1CC(C=C1)CCCCCCCCCCCCC(=O)O
Herb Alias Names
29106-32-9(S)-chaulmoogric acid(S)-13-(cyclopent-2-en-1-yl)tridecanoic acid13-[(1S)-cyclopent-2-en-1-yl]tridecanoic acid(S)-2-Cyclopentene-1-tridecanoic acidCHEBI:613912-Cyclopentene-1-tridecanoic acid, (S)-6TD35V6OLU13-(Cyclopent-2-enyl)tridecanoic acid
Minimized Energy
11.45
Molecular Weight
280.240
Molecular Volume
267.53
Molecular Weight
280.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H32O2
Molecular Formula
C18H32O2
Molecular Formula
C18H32O2
Num Rotatable Bonds
13
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
13
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.117
Admet Ext Hepatotoxic
-23.9855
Admet Unknown Alog P98
0
Molecular Surface Area
326.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.138
Admet Ext Ppb Applicability#Md
10.224
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4663
Admet Ext Ppb Applicability#Mdpvalue
0.84186
Molecular Fractional Polar Surface Area
0.114
Admet Ext Hepatotoxic Applicability#Md
7.31264
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000099
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.984789
Quantitative Estimate Of Drug Likeness（Qed）
0.346