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Herb: 10Ingredient: 1Target: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33945
- Core Entity Id
- 40928
- Source Entity Count
- 1
- Preferred Name
- Sterculin
- Name En
- Pubchem Id
- 12921
- Smiles Canonical
- CCCCCCCCC1=C(CCCCCCCC(=O)O)C1
- Molecular Formula
- C19H34O2
- Molecular Weight
- 294.4790
- Inchikey
- PQRKPYLNZGDCFH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
- Isomeric Smiles
- CCCCCCCCC1=C(C1)CCCCCCCC(=O)O
- Cas Id
- 55088-60-3
- Ob Score
- 29.7728
- Mol Logp
- 6.2526
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2860
- Polar Surface Area
- 37.2900
- Molecular Volume
- 290.5200
- Alogp
- 6.9250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sterculic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sterculic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sterculic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sterculic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sterculic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sterculin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sterculin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sterculin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
掌叶苹婆;梧桐子;木槿子;伽玛舒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA MA SHU;WU TONG ZI;MU JIN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HazeI StercuIia;Phoenix Tree Seed;Shrubalthea Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Cyclopropene-1-octanoic acid, 2-octyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Cyclopropene-1-octanoic acid, 2-octyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclopropene-1-octanoic acid, 2-octyl-, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
1-Cyclopropene-1-octanoicacid, 2-octyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Octyl-1-cyclopropene-1-octanoic acid homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
55088-60-3
Role
alias
Source
HERB_v2
Preferred
No
Name
55088-60-3
Role
alias
Source
TCMBank
Preferred
No
Name
55088-60-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
738-87-4
Role
alias
Source
TCMBank
Preferred
No
Name
738-87-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
738-87-4
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(2-octyl-1-cyclopropenyl)caprylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
8-(2-octyl-1-cyclopropenyl)octanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
8-(2-octylcyclopropen-1-yl)octanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(2-octylcyclopropen-1-yl)octanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-methylene-9-octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-methylene-9-octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-methylene-9-octadecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
C08366
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3904
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01030190
Role
alias
Source
TCMBank
Preferred
No
Name
MXV06G5ROK
Role
alias
Source
HERB_v2
Preferred
No
Name
MXV06G5ROK
Role
alias
Source
itcmdb_public
Preferred
No
Name
STERCULIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
STERCULIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Sterculinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Sterculinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sterculinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
omega-(2-n-octylcycloprop-1-enyl)octanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
omega-(2-n-octylcycloprop-1-enyl)octanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
omega-(2-n-octylcycloprop-1-enyl)octanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
sterculic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Sterculic Acid掌叶苹婆;梧桐子;木槿子;伽玛舒JIA MA SHU;WU TONG ZI;MU JIN ZIHazeI StercuIia;Phoenix Tree Seed;Shrubalthea Fruit1-Cyclopropene-1-octanoic acid, 2-octyl-1-Cyclopropene-1-octanoic acid, 2-octyl-, homopolymer1-Cyclopropene-1-octanoicacid, 2-octyl-2-Octyl-1-cyclopropene-1-octanoic acid homopolymer55088-60-3738-87-48-(2-octyl-1-cyclopropenyl)caprylic acid8-(2-octyl-1-cyclopropenyl)octanoic acid8-(2-octylcyclopropen-1-yl)octanoic acid9,10-methylene-9-octadecenoic acidC08366HSDB 3904LMFA01030190MXV06G5ROKSterculinic acidomega-(2-n-octylcycloprop-1-enyl)octanoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
55088-60-3
Herb
HBIN044807HBIN044808
Npass
NPC218761NPC87394
Tcmid
203122505925255
Tcmsp
MOL006491
Sym Map
SMIT02399SMIT08099SMIT17790
Tcm Id
23963762
Pub Chem
12921
Tcmbank
TCMBANKIN005405TCMBANKIN051527TCMBANKIN060974
Etcm Ingredient
Sterculic acid
Itcmdb Generated
ITX-INGREDIENT-4746548F0303ITX-INGREDIENT-6EE46FB7D513ITX-INGREDIENT-E0C62322834F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.48878
Jx
1.8227
Jy
1.84319
Bic
0.55018
Cic
1.90353
Phi
10.4973
Sic
0.56662
Log D
5.477
Sc 0
21
Sc 1
21
Sc 2
24
Type
Other ingredients
Alog P
6.925
Chi 0
15.3386
Chi 1
10.2364
Chi 2
8.05126
In Ch I
InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
Mol Wt
294.4789999999999
Pmi X
192.698
Cas Id
55088-60-3
Energy
217.1
Sc 3 C
3
Sc 3 P
23
Smiles
C([H])([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C(C1([H])[H])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]CCCCCCCCC1=C(C1)CCCCCCCC(=O)O
Zagreb
90
Chi 3 C
0.74158
Chi 3 P
5.11819
Chi V 0
13.9621
Chi V 1
9.1526
Chi V 2
6.56315
Kappa 1
19.0476
Kappa 2
12.5347
Kappa 3
12.2495
Mol Log P
6.252600000000006
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
89.563
Chi 3 Ch
0.2357
Dipole X
-5.20137
Dipole Y
13.0762
Dipole Z
-0.27508
Iac Mean
1.13255
In Ch Ikey
PQRKPYLNZGDCFH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.7728219329.77282229.773
Suppress
0
Tcm Name
掌叶苹婆;梧桐子;木槿子;伽玛舒
Chi V 3 C
0.31454
Chi V 3 P
4.3263
Es Sum D O
10.375
Es Sum T N
0
E Adj Equ
218.92
E Adj Mag
268.078
Hba Count
1
Hbd Count
0
Iac Total
62.2904
Jurs Rasa
0.82602
Jurs Rncg
0.23011
Jurs Rncs
12.4265
Jurs Rpcg
0.88513
Jurs Rpcs
8.33754
Jurs Rpsa
0.17397
Jurs Sasa
609.647
Jurs Tasa
503.582
Jurs Tpsa
106.065
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
92.1067
Shadow Xz
80.9111
Shadow Yz
34.6683
Shadow Nu
5.02881
Tcm Name2
JIA MA SHU;WU TONG ZI;MU JIN ZI
V Adj Equ
200.089
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/7917.mol2
Reference
6
Chi V 3 Ch
0.17677
Dipole Mag
14.0754
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
8.551
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4191
Kappa 2 Am
11.9682
Kappa 3 Am
11.6788
Num Hdonors
1
Num Chains
3
Num Rings3
1
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
0
Es Sum Dss C
2.85
Es Sum S Ch3
2.271
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-531.393
Jurs Dpsa 3
55.6509
Jurs Fnsa 1
0.93581
Jurs Fnsa 2
-1.34919
Jurs Fnsa 3
-0.08567
Jurs Fpsa 1
0.06418
Jurs Fpsa 2
0.01871
Jurs Fpsa 3
0.00562
Jurs Pnsa 1
570.52
Jurs Pnsa 2
-822.526
Jurs Pnsa 3
-52.2238
Jurs Ppsa 1
39.1272
Jurs Ppsa 3
3.42707
Jurs Wnsa 1
347.816
Jurs Wnsa 2
-501.451
Jurs Wnsa 3
-31.8381
Jurs Wpsa 1
23.8538
Jurs Wpsa 3
2.0893
Num Pi Bonds
0
Tcm Name En
HazeI StercuIia;Phoenix Tree Seed;Shrubalthea Fruit
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
18.451
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
6.925
Admet Ext Ppb
4.16964
Drug Likeness
0.286
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
0
Es Count Dss C
3
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
1
Num Fragments
1
Num Hydrogens
34
Num Ring Bonds
3
Organic Count
21
Rad Of Gyration
4.21547
Shadow Xyfrac
0.39491
Shadow Xzfrac
0.74117
Shadow Yzfrac
0.7475
Strain Energy
13.29
Es Count Ss Ch2
15
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
294.256
Molecular Sasa
589.156
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.4303
Shadow Ylength
9.95427
Shadow Zlength
4.6592
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCC1=C(C1)CCCCCCCC(=O)O
Molecular Savol
499.967
Molecule Weight
294.53
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.988733
Admet Solubility
-5.311
Canonical Smiles
CCCCCCCCC1=C(C1)CCCCCCCC(=O)O
Herb Alias Names
738-87-4Sterculinic acid8-(2-octylcyclopropen-1-yl)octanoic acid9,10-methylene-9-octadecenoic acid1-Cyclopropene-1-octanoicacid, 2-octyl-MXV06G5ROK1-Cyclopropene-1-octanoic acid, 2-octyl-omega-(2-n-octylcycloprop-1-enyl)octanoic acid55088-60-3
Minimized Energy
203.81
Molecular Weight
294.260
Molecular Volume
290.52
Molecular Weight
294.472294.5 g/mol
Num Macro Chains
0
Molecular Formula
C19H34O2
Molecular Formula
C19H34O2
Molecular Formula
C19H34O2
Num Rotatable Bonds
15
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
15
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.878
Admet Ext Hepatotoxic
-16.7798
Admet Unknown Alog P98
0
Molecular Surface Area
349.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
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
0.134
Admet Ext Ppb Applicability#Md
9.97695
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.53
Admet Ext Ppb Applicability#Mdpvalue
0.909895
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
10.0909
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000909
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.073681
Quantitative Estimate Of Drug Likeness（Qed）
0.286