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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22461
- Core Entity Id
- 28150
- Source Entity Count
- 1
- Preferred Name
- Isocantleyine
- Name En
- Pubchem Id
- 126750
- Smiles Canonical
- CC1C(CC2=C(C=NC=C12)C(=O)OC)O
- Molecular Formula
- C11H13NO3
- Molecular Weight
- 207.2290
- Inchikey
- MJGLQDXKEOEIFB-LHLIQPBNSA-N
- Inchi
- InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10-/m1/s1
- Isomeric Smiles
- C[C@H]1[C@@H](CC2=C(C=NC=C12)C(=O)OC)O
- Cas Id
- 143564-04-9
- Ob Score
- 58.1350
- Mol Logp
- 0.8887
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6950
- Polar Surface Area
- 59.4200
- Molecular Volume
- 169.0900
- Alogp
- 0.6740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocantleyine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isocantleyine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocantleyine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocantleyine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocantleyine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocantleyine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
隐形草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN XING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Siphonostegia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6R,7R)-6-hydroxy-7-methyl-2-pyrindan-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(6R,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[d]pyridine-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
143564-04-9
Role
alias
Source
TCMBank
Preferred
No
Name
143564-04-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
143564-04-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methyl-, methyl ester, (6R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methyl-, methyl ester, (6R-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
5H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methyl-, methyl ester, (6R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
5H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50931951
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50931951
Role
alias
Source
HERB_v2
Preferred
No
Name
isocantleyine
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (6R,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (6R,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (6R,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[d]pyridine-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cantleyine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6S,7R)-6-hydroxy-7-methyl-2-pyrindan-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[d]pyridine-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
30333-81-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CZQ
Role
alias
Source
HERB_v2
Preferred
No
Name
C09933
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3365
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4749645
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331856
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106047
Role
alias
Source
HERB_v2
Preferred
No
Name
cantleyine
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[d]pyridine-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
毛竹马钱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO ZHU MA QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairstyle Poisonnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
隐形草YIN XING CAOChinese Siphonostegia(6R,7R)-6-hydroxy-7-methyl-2-pyrindan-4-carboxylic acid methyl ester(6R,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[d]pyridine-4-carboxylic acid methyl ester143564-04-95H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methyl-, methyl ester, (6R-trans)-5H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methylmethyl esterDTXSID50931951methyl (6R,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylatemethyl (6R,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[d]pyridine-4-carboxylatemethyl 6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylateCantleyine(6S,7R)-6-hydroxy-7-methyl-2-pyrindan-4-carboxylic acid methyl ester(6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[d]pyridine-4-carboxylic acid methyl ester30333-81-4AC1L9CZQC09933CHEBI:3365CHEMBL4749645DTXSID50331856Q27106047methyl (6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylatemethyl (6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[d]pyridine-4-carboxylate毛竹马钱MAO ZHU MA QIANHairstyle Poisonnut
Cross References
Trusted external identifiers retained for this final record.
Cas
143564-04-930333-81-4
Herb
HBIN030548HBIN019622
Npass
NPC232392NPC32737
Tcmid
113023103
Tcmsp
MOL008132MOL009314
Sym Map
SMIT09460SMIT10462
Pub Chem
126750442515
Tcmbank
TCMBANKIN043865TCMBANKIN027522TCMBANKIN054569
Etcm Ingredient
IsocantleyineCantleyine
Itcmdb Generated
ITX-INGREDIENT-FD060C064C2BITX-INGREDIENT-BF273DCB904BITX-INGREDIENT-08AF31425305
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64022
Jx
2.41135
Jy
2.51907
Bic
0.84226
Cic
0.26666
Phi
2.54229
Sic
0.93174
Log D
0.674
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
0.674
Chi 0
10.9996
Chi 1
7.14706
Chi 2
6.3801
In Ch I
InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10-/m1/s1
Mol Wt
207.229
Pmi X
75.7682
Cas Id
143564-04-9
Energy
35.57
Sc 3 C
6
Sc 3 P
32
Smiles
CC1C(CC2=C(C=NC=C12)C(=O)OC)O
Zagreb
78
Chi 3 C
1.0721
Chi 3 P
5.76651
Chi V 0
8.72743
Chi V 1
4.8796
Chi V 2
3.80656
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
1.96875
Mol Log P
0.8886999999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
54.45
Chi 3 Ch
0
Dipole X
2.76648
Dipole Y
3.6037
Dipole Z
0.06215
Iac Mean
1.56041
In Ch Ikey
MJGLQDXKEOEIFB-LHLIQPBNSA-N
Is Chiral
0
Ob Score
58.13558.1353109958.135311
Suppress
0
Tcm Name
隐形草
Admet Bbb
-0.868
Chi V 3 C
0.55763
Chi V 3 P
2.97713
Es Sum D O
11.442
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
3
Hbd Count
1
Iac Total
43.6916
Jurs Rasa
0.655
Jurs Rncg
0.29416
Jurs Rncs
13.6792
Jurs Rpcg
0.53126
Jurs Rpcs
4.74767
Jurs Rpsa
0.34499
Jurs Sasa
366.526
Jurs Tasa
240.077
Jurs Tpsa
126.449
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
55.3825
Shadow Xz
37.8096
Shadow Yz
27.3446
Shadow Nu
1.95675
Tcm Name2
YIN XING CAO
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2007_3d_all/11305.mol2
Reference
217
Chi V 3 Ch
0
Dipole Mag
4.54356
Es Sum Aa N
3.998
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.718
Es Sum Ss O
4.671
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2643
Kappa 2 Am
3.71523
Kappa 3 Am
1.55514
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.206
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.292
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.389
Es Sum S Ch3
3.273
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
17.9836
Jurs Dpsa 3
50.015
Jurs Fnsa 1
0.47546
Jurs Fnsa 2
-0.63382
Jurs Fnsa 3
-0.11126
Jurs Fpsa 1
0.52453
Jurs Fpsa 2
0.29051
Jurs Fpsa 3
0.0252
Jurs Pnsa 1
174.271
Jurs Pnsa 2
-232.31
Jurs Pnsa 3
-40.7771
Jurs Ppsa 1
192.255
Jurs Ppsa 3
9.2379
Jurs Wnsa 1
63.8749
Jurs Wnsa 2
-85.1475
Jurs Wnsa 3
-14.9459
Jurs Wpsa 1
70.4664
Jurs Wpsa 3
3.38593
Num Pi Bonds
0
Tcm Name En
Chinese Siphonostegia
Admet Psa 2 D
58.307
Es Count Aa N
1
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.503
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.385
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
0.674
Admet Ext Ppb
-6.15499
Drug Likeness
0.695
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
4
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
10
Organic Count
15
Rad Of Gyration
2.09389
Shadow Xyfrac
0.6578
Shadow Xzfrac
0.63376
Shadow Yzfrac
0.63553
Strain Energy
17.64
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
207.09
Molecular Sasa
375.519
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8045
Shadow Ylength
7.79233
Shadow Zlength
5.52163
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1[C@@H](CC2=C(C=NC=C12)C(=O)OC)O
Molecular Savol
329.655
Molecule Weight
207.25
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.74988
Admet Solubility
-1.47
Canonical Smiles
CC1C(CC2=C(C=NC=C12)C(=O)OC)O
Herb Alias Names
143564-04-95H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methylmethyl ester5H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methyl-, methyl ester, (6R-trans)-DTXSID50931951methyl (6R,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylatemethyl 6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
Minimized Energy
17.93
Molecular Weight
207.090
Molecular Volume
169.09
Molecular Weight
207.23
Num Macro Chains
0
Molecular Formula
C11H13NO3
Molecular Formula
C11H13NO3
Molecular Formula
C11H13NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
99.2484
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.006
Admet Ext Hepatotoxic
-3.7267
Admet Unknown Alog P98
0
Molecular Surface Area
217.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
59.42
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
13.213
Fda Maximum Daily Dose (Fdamdd)
0.691
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.4813
Admet Ext Ppb Applicability#Mdpvalue
0.002638
Molecular Fractional Polar Surface Area
0.273
Admet Ext Hepatotoxic Applicability#Md
14.198
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.695