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Herb: 7Ingredient: 1Target: 8Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9611
- Core Entity Id
- 13851
- Source Entity Count
- 1
- Preferred Name
- Actinidine
- Name En
- Pubchem Id
- 68231
- Smiles Canonical
- CC1CCC2=C1C=NC=C2C
- Molecular Formula
- C10H13N
- Molecular Weight
- 147.2210
- Inchikey
- ZHQQRIUYLMXDPP-ZETCQYMHSA-N
- Inchi
- InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1
- Isomeric Smiles
- C[C@H]1CCC2=C1C=NC=C2C
- Cas Id
- 524-03-8
- Ob Score
- 74.4166
- Mol Logp
- 2.4397
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5490
- Polar Surface Area
- 12.8900
- Molecular Volume
- 133.0800
- Alogp
- 2.4740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Actinidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Actinidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Actinidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Actinidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Actinidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Actinidine; (s)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Actinidine; (s)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
actinidine; (s)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Actinidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Actinidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7S)-4,7-dimethyl-2-pyrindan
Role
alias
Source
TCMBank
Preferred
No
Name
(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(-)-actidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-actidine
Role
alias
Source
HERB_v2
Preferred
No
Name
524-03-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
524-03-8
Role
alias
Source
TCMBank
Preferred
No
Name
524-03-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-2-Pyrindine, 6,7-dihydro-4,7-dimethyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Cyclopenta[c]pyridine, 6,7-dihydro-4,7-dimethyl-, (7S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Cyclopenta[c]pyridine, 6,7-dihydro-4,7-dimethyl-, (7S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C09910
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2443
Role
alias
Source
TCMBank
Preferred
No
Name
L-(-)-Actinidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(-)-Actinidine
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL692365
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL692365
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-VWU976C78Y
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VWU976C78Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
VWU976C78Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
VWU976C78Y
Role
alias
Source
HERB_v2
Preferred
No
Name
actinidine
Role
alias
Source
TCMBank
Preferred
No
Name
木天蓼; 黄钟花; 猕猴桃; 缬草; 猕猴梨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU TIAN LIAO; HUANG ZHONG HUA; MI HOU TAO; XIE CAO; MI HOU LI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silvervine Actinidia; Florida Yellowtrumpet; Yangtao Actinidia; Common VaIeriana; Bower Actinidia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Actinidine; (s)-form(-)-Actinidine(7S)-4,7-dimethyl-2-pyrindan(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyridine(S)-(-)-actidine524-03-85H-2-Pyrindine, 6,7-dihydro-4,7-dimethyl-, (S)-5H-Cyclopenta[c]pyridine, 6,7-dihydro-4,7-dimethyl-, (7S)-C09910CHEBI:2443L-(-)-ActinidineSCHEMBL692365UNII-VWU976C78YVWU976C78Y木天蓼; 黄钟花; 猕猴桃; 缬草; 猕猴梨MU TIAN LIAO; HUANG ZHONG HUA; MI HOU TAO; XIE CAO; MI HOU LISilvervine Actinidia; Florida Yellowtrumpet; Yangtao Actinidia; Common VaIeriana; Bower Actinidia
Cross References
Trusted external identifiers retained for this final record.
Cas
524-03-8
Herb
HBIN014636HBIN014637
Npass
NPC47920
Tcmid
582
Tcmsp
MOL010532
Sym Map
SMIT11566
Tcm Id
209772439071687169
Pub Chem
68231
Tcmbank
TCMBANKIN005839TCMBANKIN018533TCMBANKIN051617
Etcm Ingredient
Actinidine
Itcmdb Generated
ITX-INGREDIENT-F4415BB68845ITX-INGREDIENT-05759AAB4A4E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.54149
Jy
2.57628
Bic
0.83893
Cic
0.18181
Phi
1.44796
Sic
0.94744
Log D
2.49
Sc 0
11
Sc 1
12
Sc 2
17
Type
Other ingredients
Alog P
2.474
Chi 0
7.84493
Chi 1
5.28769
Chi 2
4.79053
In Ch I
InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1
Mol Wt
147.221
Pmi X
37.6831
Cas Id
524-03-8
Energy
29.66
Sc 3 C
4
Sc 3 P
23
Smiles
CC1CCC2=C1C=NC=C2C
Zagreb
58
Chi 3 C
0.74357
Chi 3 P
4.16401
Chi V 0
7.09347
Chi V 1
4.22157
Chi V 2
3.4639
Kappa 1
7.63888
Kappa 2
2.80276
Kappa 3
1.20982
Mol Log P
2.43972
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
46.372
Chi 3 Ch
0
Dipole X
0.41743
Dipole Y
0.26877
Dipole Z
0.03094
Iac Mean
1.19642
In Ch Ikey
ZHQQRIUYLMXDPP-ZETCQYMHSA-N
Is Chiral
0
Ob Score
74.4166374.416630274.417
Suppress
0
Tcm Name
木天蓼; 黄钟花; 猕猴桃; 缬草; 猕猴梨
Admet Bbb
0.432
Chi V 3 C
0.52018
Chi V 3 P
2.66454
Es Sum D O
0
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
1
Hbd Count
0
Iac Total
28.7141
Jurs Rasa
0.91993
Jurs Rncg
0.49132
Jurs Rncs
11.9283
Jurs Rpcg
0.50456
Jurs Rpcs
15.5987
Jurs Rpsa
0.08006
Jurs Sasa
303.24
Jurs Tasa
278.963
Jurs Tpsa
24.2777
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
44.839
Shadow Xz
26.3814
Shadow Yz
21.2167
Shadow Nu
2.20313
Tcm Name2
MU TIAN LIAO; HUANG ZHONG HUA; MI HOU TAO; XIE CAO; MI HOU LI
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/174.mol2
Reference
1,4,1521
Chi V 3 Ch
0
Dipole Mag
0.49744
Es Sum Aa N
4.206
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.83531
Kappa 2 Am
2.33018
Kappa 3 Am
0.95342
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.996
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.393
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
Es Sum S Ch3
4.441
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-174.266
Jurs Dpsa 3
17.145
Jurs Fnsa 1
0.78733
Jurs Fnsa 2
-0.42317
Jurs Fnsa 3
-0.05011
Jurs Fpsa 1
0.21266
Jurs Fpsa 2
0.01287
Jurs Fpsa 3
0.00643
Jurs Pnsa 1
238.753
Jurs Pnsa 2
-128.321
Jurs Pnsa 3
-15.1941
Jurs Ppsa 1
64.4875
Jurs Ppsa 3
1.95091
Jurs Wnsa 1
72.3996
Jurs Wnsa 2
-38.9122
Jurs Wnsa 3
-4.60747
Jurs Wpsa 1
19.5552
Jurs Wpsa 3
0.59159
Num Pi Bonds
0
Tcm Name En
Silvervine Actinidia; Florida Yellowtrumpet; Yangtao Actinidia; Common VaIeriana; Bower Actinidia
Admet Psa 2 D
11.26
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.562
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.733
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.474
Admet Ext Ppb
-2.19827
Drug Likeness
0.549
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
0
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
1
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
10
Organic Count
11
Rad Of Gyration
1.55248
Shadow Xyfrac
0.70802
Shadow Xzfrac
0.72698
Shadow Yzfrac
0.73809
Strain Energy
14.28
Es Count Ss Ch2
2
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
147.105
Molecular Sasa
328.227
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.94144
Shadow Ylength
7.08272
Shadow Zlength
4.0585
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CCC2=C1C=NC=C2C
Molecular Savol
285.481
Molecule Weight
147.24
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.29855
Admet Solubility
-3.303
Canonical Smiles
CC1CCC2=C1C=NC=C2C
Herb Alias Names
524-03-8(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine(-)-ActinidineL-(-)-ActinidineVWU976C78Y5H-Cyclopenta[c]pyridine, 6,7-dihydro-4,7-dimethyl-, (7S)-(S)-(-)-actidineUNII-VWU976C78YSCHEMBL692365
Minimized Energy
15.38
Molecular Weight
147.100
Molecular Volume
133.08
Molecular Weight
147.22
Num Macro Chains
0
Molecular Formula
C10H13N
Molecular Formula
C10H13N
Molecular Formula
C10H13N
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
30.877
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.965
Admet Ext Hepatotoxic
-1.57974
Admet Unknown Alog P98
0
Molecular Surface Area
168.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
12.89
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.094
Admet Ext Ppb Applicability#Md
10.5244
Fda Maximum Daily Dose (Fdamdd)
0.849
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7596
Admet Ext Ppb Applicability#Mdpvalue
0.724607
Molecular Fractional Polar Surface Area
0.076
Admet Ext Hepatotoxic Applicability#Md
10.7027
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.015276
Quantitative Estimate Of Drug Likeness（Qed）
0.549