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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11537
- Core Entity Id
- 15992
- Source Entity Count
- 1
- Preferred Name
- Artepillin c
- Name En
- Pubchem Id
- 5472440
- Smiles Canonical
- CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)O)C
- Molecular Formula
- C19H24O3
- Molecular Weight
- 300.3980
- Inchikey
- KABCFARPAMSXCC-JXMROGBWSA-N
- Inchi
- InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
- Isomeric Smiles
- CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)O)C
- Cas Id
- 72944-19-5
- Ob Score
- 38.3946
- Mol Logp
- 4.5074
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6000
- Polar Surface Area
- 57.5300
- Molecular Volume
- 261.0200
- Alogp
- 5.3980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Artepillin C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Artepillin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Artepillin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Artepillin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artepillin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
artepillin c
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Capillary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-2-propenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-Hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-Hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-2-propenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
72944-19-5
Role
alias
Source
HERB_v2
Preferred
No
Name
72944-19-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
72944-19-5
Role
alias
Source
TCMBank
Preferred
No
Name
ArtepillinC
Role
alias
Source
HERB_v2
Preferred
No
Name
ArtepillinC
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 8746
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 8746
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL456309
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL456309
Role
alias
Source
itcmdb_public
Preferred
No
Name
GTPL6302
Role
alias
Source
HERB_v2
Preferred
No
Name
GTPL6302
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_040915
Role
alias
Source
TCMBank
Preferred
No
Name
NSC718732
Role
alias
Source
TCMBank
Preferred
No
Name
artepillin
Role
alias
Source
HERB_v2
Preferred
No
Name
artepillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
artepillin c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茵陈蒿YIN CHEN HAOCapillary Wormwood(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]acrylic acid(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid2-Propenoic acid, 3-(4-hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-, (E)-3-(4-Hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-2-propenoic acid3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]acrylic acid3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid72944-19-5ArtepillinCCCRIS 8746CHEMBL456309GTPL6302NCI60_040915NSC718732artepillin
Cross References
Trusted external identifiers retained for this final record.
Cas
72944-19-5
Hit
C0923
Herb
HBIN016973
Npass
NPC243677
Tcmid
1808
Tcmsp
MOL006589
Sym Map
SMIT08184
Pub Chem
5472440
Tcmbank
TCMBANKIN044024
Etcm Ingredient
artepillin c
Itcmdb Generated
ITX-INGREDIENT-736102EA823B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.20898
Jx
3.21143
Jy
3.27234
Bic
0.66055
Cic
1.25044
Phi
6.95844
Sic
0.71959
Log D
3.628
Sc 0
22
Sc 1
22
Sc 2
29
Type
Blood ingredients,Other ingredients
Alog P
5.398
Chi 0
16.6983
Chi 1
10.2906
Chi 2
9.63029
In Ch I
InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
Mol Wt
300.398
Pmi X
377.367
Cas Id
72944-19-5
Energy
13.94
Sc 3 C
7
Sc 3 P
31
Zagreb
102
37 Flag
37
Chi 3 C
1.95465
Chi 3 P
6.14118
Chi V 0
13.681
Chi V 1
7.31767
Chi V 2
5.83052
C Count
19
Kappa 1
20.0454
Kappa 2
9.9881
Kappa 3
7.90842
Mol Log P
4.507400000000004
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
93.314
Chi 3 Ch
0
Dipole X
-5.52832
Dipole Y
-6.17277
Dipole Z
0.00055
Iac Mean
1.27346
In Ch Ikey
KABCFARPAMSXCC-JXMROGBWSA-N
Is Chiral
0
Ob Score
38.3945869738.39458738.395
Suppress
0
Tcm Name
茵陈蒿
Admet Bbb
0.582
Chi V 3 C
0.9863
Chi V 3 P
3.16893
Es Sum D O
10.684
Es Sum T N
0
E Adj Equ
255.981
E Adj Mag
339.763
Hba Count
1
Hbd Count
1
Iac Total
58.5792
Jurs Rasa
0.75452
Jurs Rncg
0.21686
Jurs Rncs
6.08787
Jurs Rpcg
0.76
Jurs Rpcs
7.52603
Jurs Rpsa
0.24547
Jurs Sasa
555.383
Jurs Tasa
419.048
Jurs Tpsa
136.335
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
95.6139
Shadow Xz
40.7321
Shadow Yz
39.7582
Shadow Nu
4.22592
Tcm Name2
YIN CHEN HAO
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/2007_3d_all/01808.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
8.28645
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
19.182
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0799
Kappa 2 Am
8.46716
Kappa 3 Am
6.56919
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.667
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.702
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.76
Es Sum Dss C
1.373
Es Sum S Ch3
8.036
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-481.476
Jurs Dpsa 3
60.2095
Jurs Fnsa 1
0.93346
Jurs Fnsa 2
-1.55096
Jurs Fnsa 3
-0.10208
Jurs Fpsa 1
0.06653
Jurs Fpsa 2
0.02474
Jurs Fpsa 3
0.00633
Jurs Pnsa 1
518.429
Jurs Pnsa 2
-861.376
Jurs Pnsa 3
-56.6908
Jurs Ppsa 1
36.9535
Jurs Ppsa 3
3.51869
Jurs Wnsa 1
287.927
Jurs Wnsa 2
-478.393
Jurs Wnsa 3
-31.4851
Jurs Wpsa 1
20.5234
Jurs Wpsa 3
1.95422
Num Pi Bonds
0
Tcm Name En
Capillary Wormwood
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
1.259
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
3
Num H Donors
2
Admet Alog P98
5.398
Admet Ext Ppb
3.75497
Drug Likeness
0.6
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
3
Es Count S Ch3
4
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
24
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
2.87561
Shadow Xyfrac
0.47378
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.83255
Strain Energy
14.83
Es Count Ss Ch2
2
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
300.173
Molecular Sasa
544.632
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3721
Shadow Ylength
14.0416
Shadow Zlength
3.40093
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)O)C
Molecular Savol
475.781
Molecule Weight
300.43
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.56637
Admet Solubility
-4.78
Canonical Smiles
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)O)C
Herb Alias Names
72944-19-5artepillin(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acidCCRIS 87463-(4-Hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-2-propenoic acid2-Propenoic acid, 3-(4-hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-, (E)-ArtepillinCCHEMBL456309GTPL6302
Minimized Energy
-0.89
Molecular Weight
300.170
Molecular Volume
261.02
Molecular Weight
300.392
Num Macro Chains
0
Molecular Formula
C19H24O3
Molecular Formula
C19H24O3
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.593
Admet Ext Hepatotoxic
-2.88707
Admet Unknown Alog P98
0
Molecular Surface Area
352.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.21
Admet Ext Ppb Applicability#Md
11.9641
Fda Maximum Daily Dose (Fdamdd)
0.283
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3516
Admet Ext Ppb Applicability#Mdpvalue
0.102475
Molecular Fractional Polar Surface Area
0.163
Admet Ext Hepatotoxic Applicability#Md
12.1925
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.600