ITCMDBv1
IngredientID 28015

Nouracid cs 80

C18H34O3

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28015
Core Entity Id
34325
Source Entity Count
1
Preferred Name
Nouracid cs 80
Name En
Pubchem Id
46173162
Smiles Canonical
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O
Molecular Formula
C18H34O3
Molecular Weight
298.4670
Inchikey
WBHHMMIMDMUBKC-QJWNTBNXSA-N
Inchi
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1
Isomeric Smiles
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O
Cas Id
141-22-0
Ob Score
32.5747
Mol Logp
5.0793
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
15
Drug Likeness
0.3270
Polar Surface Area
57.5300
Molecular Volume
288.4600
Alogp
5.6230

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Nouracid Cs 80
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nouracid CS 80
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nouracid Cs 80
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nouracid cs 80
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nouracid cs 80
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ricinoleic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ricinoleic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ricinoleic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ricinoleic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
灵芝(赤芝)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LING ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lucid Ganoderma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9Z)-(12S)-Hydroxyoctadecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(9Z)-12-hydroxyoctadec-9-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(9Z)-12-hydroxyoctadec-9-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(9Z,12R)-12-hydroxyoctadec-9-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(9Z,12R)-12-hydroxyoctadec-9-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9Z,12R)-12-hydroxyoctadec-9-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-12-Hydroxy-cis-9-octadecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R,Z)-12-Hydroxyoctadec-9-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,Z)-12-Hydroxyoctadec-9-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z,12R)-12-hydroxyoctadec-9-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
12-D-Hydroxy-9-cis-octadecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
12-Hydroxy-9-octadecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
12-Hydroxy-cis-9-octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
12-Hydroxy-cis-9-octadecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
12-Hydroxy-cis-9-octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Hydroxyoctadeca-9-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
12-hydroxy-(9Z)-octadecenoate
Role
alias
Source
TCMBank
Preferred
No
Name
12-hydroxyoleate
Role
alias
Source
TCMBank
Preferred
No
Name
12-hydroxyoleic acid
Role
alias
Source
TCMBank
Preferred
No
Name
12R-hydroxy-9Z-octadecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
141-22-0
Role
alias
Source
TCMBank
Preferred
No
Name
141-22-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
141-22-0
Role
alias
Source
HERB_v2
Preferred
No
Name
83903_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
C08365
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28592
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:85150
Role
alias
Source
TCMBank
Preferred
No
Name
D-12-Hydroxyoleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-12-Hydroxyoleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina ricinolova
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina ricinolova
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01050233
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00161336-01
Role
alias
Source
TCMBank
Preferred
No
Name
R7257_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
RICINOLEIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
RICINOLEIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ricinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ricinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ricinoleic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Ricinolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ricinolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
l'acide ricinoleique
Role
alias
Source
HERB_v2
Preferred
No
Name
l'acide ricinoleique
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Ricinoleic Acid灵芝(赤芝)LING ZHILucid Ganoderma(9Z)-(12S)-Hydroxyoctadecenoic acid(9Z)-12-hydroxyoctadec-9-enoate(9Z)-12-hydroxyoctadec-9-enoic acid(9Z,12R)-12-hydroxyoctadec-9-enoic acid(R)-12-Hydroxy-cis-9-octadecenoic acid(R,Z)-12-Hydroxyoctadec-9-enoic acid(Z,12R)-12-hydroxyoctadec-9-enoic acid12-D-Hydroxy-9-cis-octadecenoic acid12-Hydroxy-9-octadecenoic acid12-Hydroxy-cis-9-octadecenoic acid12-Hydroxyoctadeca-9-enoic acid12-hydroxy-(9Z)-octadecenoate12-hydroxyoleate12-hydroxyoleic acid12R-hydroxy-9Z-octadecenoic acid141-22-083903_FLUKAC08365CHEBI:28592CHEBI:85150D-12-Hydroxyoleic acidInChI=1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/sKyselina ricinolovaLMFA01050233NCGC00161336-01R7257_SIGMARicinic acidRicinolic acidl'acide ricinoleique

Cross References

Trusted external identifiers retained for this final record.

Cas
141-22-0
Herb
HBIN037460HBIN042315
Npass
NPC135642NPC243532
Tcmid
1882624952
Tcmsp
MOL008143
Sym Map
SMIT02357SMIT02550SMIT09468
Tcm Id
109723791
Pub Chem
46173162643684
Tcmbank
TCMBANKIN001178TCMBANKIN033425TCMBANKIN052973
Itcmdb Generated
ITX-INGREDIENT-FDEE20E69CB6

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.05898
Jx
3.20671
Jy
3.27327
Bic
0.68595
Cic
1.33333
Phi
15.2125
Sic
0.69643
Log D
4.175
Sc 0
21
Sc 1
20
Sc 2
21
Type
Other ingredients
Alog P
5.623
Chi 0
15.7613
Chi 1
10.1639
Chi 2
7.75413
In Ch I
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1
Mol Wt
298.4669999999999
Pmi X
150.994
Cas Id
141-22-0
Energy
-0.05
Sc 3 C
2
Sc 3 P
19
Smiles
C([H])([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])\C([H])=C(/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H])[H]CCCCCCC(CC=CCCCCCCCC(=O)O)OCCCCCCC(CC=CCCCCCCCC(=O)[O-])O
Zagreb
82
Chi 3 C
0.69692
Chi 3 P
4.77887
Chi V 0
13.7271
Chi V 1
8.71291
Chi V 2
5.91044
Kappa 1
21
Kappa 2
16.3719
Kappa 3
17.9501
Mol Log P
5.079300000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.07
Chi 3 Ch
0
Dipole X
14.5306
Dipole Y
-3.85587
Dipole Z
-0.58398
Iac Mean
1.18522
In Ch Ikey
WBHHMMIMDMUBKC-QJWNTBNXSA-N
Is Chiral
0
Ob Score
32.57466832.5746681432.575
Suppress
01
Tcm Name
灵芝(赤芝)
Admet Bbb
0.652
Chi V 3 C
0.19364
Chi V 3 P
3.72715
Es Sum D O
10.33
Es Sum T N
0
E Adj Equ
193.859
E Adj Mag
226.477
Hba Count
1
Hbd Count
1
Iac Total
65.1875
Jurs Rasa
0.75794
Jurs Rncg
0.22212
Jurs Rncs
8.663
Jurs Rpcg
0.7395
Jurs Rpcs
7.68019
Jurs Rpsa
0.24205
Jurs Sasa
604.181
Jurs Tasa
457.934
Jurs Tpsa
146.247
Num Atoms
21
Num Bonds
20
Num Rings
0
Shadow Xy
97.4298
Shadow Xz
72.5265
Shadow Yz
27.1391
Shadow Nu
5.54409
Tcm Name2
LING ZHI
V Adj Equ
193.516
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/7354.mol2
Reference
4, 658
Chi V 3 Ch
0
Dipole Mag
15.0449
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
18.303
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.33
Kappa 2 Am
15.7138
Kappa 3 Am
17.2784
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
4.279
Es Sum Dss C
-0.689
Es Sum S Ch3
2.199
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-498.875
Jurs Dpsa 3
71.76
Jurs Fnsa 1
0.91285
Jurs Fnsa 2
-1.61424
Jurs Fnsa 3
-0.11151
Jurs Fpsa 1
0.08714
Jurs Fpsa 2
0.03042
Jurs Fpsa 3
0.00726
Jurs Pnsa 1
551.528
Jurs Pnsa 2
-975.292
Jurs Pnsa 3
-67.3679
Jurs Ppsa 1
52.6527
Jurs Ppsa 3
4.3921
Jurs Wnsa 1
333.222
Jurs Wnsa 2
-589.253
Jurs Wnsa 3
-40.7024
Jurs Wpsa 1
31.8118
Jurs Wpsa 3
2.65362
Num Pi Bonds
0
Tcm Name En
Lucid Ganoderma
Admet Psa 2 D
58.931
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
13.248
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.173
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
5.623
Admet Ext Ppb
2.7139
Drug Likeness
0.327
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
1
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
34
Num Ring Bonds
0
Organic Count
21
Rad Of Gyration
4.31583
Shadow Xyfrac
0.47361
Shadow Xzfrac
0.72842
Shadow Yzfrac
0.7314
Strain Energy
2.1
Es Count Ss Ch2
13
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
298.251
Molecular Sasa
598.782
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.4947
Shadow Ylength
8.75583
Shadow Zlength
4.23779
Admet Bbb Level
1
Isomeric Smiles
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O
Molecular Savol
510.436
Molecule Weight
298.45298.52
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.88578
Admet Solubility
-3.561
Canonical Smiles
CCCCCCC(CC=CCCCCCCCC(=O)O)O
Herb Alias Names
RICINOLEIC ACID141-22-0Ricinolic acidRicinic acid(R,Z)-12-Hydroxyoctadec-9-enoic acid(9Z,12R)-12-hydroxyoctadec-9-enoic acidKyselina ricinolovaD-12-Hydroxyoleic acid12-Hydroxy-cis-9-octadecenoic acidl'acide ricinoleique
Minimized Energy
-2.15
Molecular Volume
288.46
Molecular Weight
298.46298.461
Molecule Formula
C18H34O3
Num Macro Chains
0
Molecular Formula
C18H34O3
Molecular Formula
C18H34O3
Num Rotatable Bonds
15
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2357.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
15
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.365
Admet Ext Hepatotoxic
-21.5126
Admet Unknown Alog P98
0
Molecular Surface Area
361.69
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
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.191
Admet Ext Ppb Applicability#Md
10.3944
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7707
Admet Ext Ppb Applicability#Mdpvalue
0.779747
Molecular Fractional Polar Surface Area
0.159
Admet Ext Hepatotoxic Applicability#Md
8.23594
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000047
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.812849