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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34348
- Core Entity Id
- 41374
- Source Entity Count
- 1
- Preferred Name
- Tabernaemontanine
- Name En
- Pubchem Id
- 12309360
- Smiles Canonical
- CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.4500
- Inchikey
- FFVRRQMGGGTQRH-DTPILHQWSA-N
- Inchi
- InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19+/m1/s1
- Isomeric Smiles
- CC[C@@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C
- Cas Id
- Ob Score
- 58.6690
- Mol Logp
- 3.0424
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8420
- Polar Surface Area
- 62.4000
- Molecular Volume
- 298.7500
- Alogp
- 3.3850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Tabernemontanine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tabernaemontanine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Tabernemontanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Tabernemontanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Tabernemontanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-tabernemontanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-tabernemontanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tabernaemontanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tabernaemontanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tabernaemontanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tabernaemontanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tabernaemontanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
东方狗牙花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FANG GOU YA HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(-)-Tabernemontanine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Tabernemontanine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Tabernemontanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-tabernaemontanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-Epidregamine
Role
alias
Source
HERB_v2
Preferred
No
Name
20-Epidregamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2134-98-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
2134-98-7
Role
alias
Source
TCMBank
Preferred
No
Name
2134-98-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2134-98-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:142075
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:142075
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2270C03
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS2270C03
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000728624
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000728624
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS000728624
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000728624
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470803
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470803
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tabernaemontanin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tabernaemontanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tabernaemontanin
Role
alias
Source
TCMBank
Preferred
No
Name
Tabernaemontanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tabernaemontanine
Role
alias
Source
TCMBank
Preferred
No
Name
Tabernaemontanine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tabernaemontanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tabernemontanine
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,14S,15S,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,14S,15S,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Tabernemontanine东方狗牙花DONG FANG GOU YA HUA(-)-tabernaemontanine20-Epidregamine2134-98-7CHEBI:142075HMS2270C03MLS000728624SMR000470803TabernaemontaninTabernemontaninemethyl (1S,14S,15S,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
2134-98-7
Herb
HBIN045314HBIN045316
Npass
NPC247735NPC95575
Tcmid
20559
Tcmsp
MOL009015
Sym Map
SMIT10209SMIT17843
Tcm Id
23991679
Pub Chem
1230936012309361268052452686515351950
Tcmbank
TCMBANKIN014028TCMBANKIN034667TCMBANKIN048295
Etcm Ingredient
(-)-TabernemontanineTabernaemontanine
Itcmdb Generated
ITX-INGREDIENT-8C3E8655D7F4ITX-INGREDIENT-B2DBDEAD8FC1ITX-INGREDIENT-FE6A3AAE14B1
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1039
Jx
1.79578
Jy
1.8621
Bic
0.7938
Cic
0.59652
Phi
4.44824
Sic
0.87309
Log D
2.721
Sc 0
26
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
3.385
Chi 0
18.4219
Chi 1
12.4904
Chi 2
11.7229
In Ch I
InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19+/m1/s1
Mol Wt
354.45
Pmi X
198.532
Energy
67.36
Sc 3 C
11
Sc 3 P
61
Smiles
CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C
Zagreb
144
Chi 3 C
2.02948
Chi 3 P
9.94062
Chi V 0
15.6192
Chi V 1
9.49427
Chi V 2
7.76871
Kappa 1
19.3222
Kappa 2
7.78799
Kappa 3
3.56033
Mol Log P
3.042400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
100.213
Chi 3 Ch
0
Dipole X
2.00628
Dipole Y
-2.90713
Dipole Z
1.93259
Iac Mean
1.44649
In Ch Ikey
FFVRRQMGGGTQRH-DTPILHQWSA-N
Is Chiral
0
Ob Score
58.66958.6691775358.669178
Suppress
0
Tcm Name
东方狗牙花
Admet Bbb
-0.088
Chi V 3 C
1.12002
Chi V 3 P
6.24861
Es Sum D O
24.917
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
75.2179
Jurs Rasa
0.80287
Jurs Rncg
0.17043
Jurs Rncs
2.00875
Jurs Rpcg
0.37204
Jurs Rpcs
1.61743
Jurs Rpsa
0.19712
Jurs Sasa
519.829
Jurs Tasa
417.357
Jurs Tpsa
102.472
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
82.3415
Shadow Xz
65.4235
Shadow Yz
47.2377
Shadow Nu
1.74458
Tcm Name2
DONG FANG GOU YA HUA
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/8014.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.02634
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
0
Es Sum Ss O
5.805
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4346
Kappa 2 Am
6.63359
Kappa 3 Am
2.92596
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.066
Es Sum Aa Nh
3.35
Es Sum Aaa C
2.1
Es Sum Aas C
1.806
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.123
Es Sum S Ch3
5.729
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.319
Jurs Dpsa 1
-251.252
Jurs Dpsa 3
45.3477
Jurs Fnsa 1
0.74166
Jurs Fnsa 2
-1.35282
Jurs Fnsa 3
-0.07778
Jurs Fpsa 1
0.25833
Jurs Fpsa 2
0.17913
Jurs Fpsa 3
0.00945
Jurs Pnsa 1
385.541
Jurs Pnsa 2
-703.235
Jurs Pnsa 3
-40.4314
Jurs Ppsa 1
134.289
Jurs Ppsa 3
4.91637
Jurs Wnsa 1
200.415
Jurs Wnsa 2
-365.562
Jurs Wnsa 3
-21.0174
Jurs Wpsa 1
69.8071
Jurs Wpsa 3
2.55567
Num Pi Bonds
0
Admet Psa 2 D
61.939
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.063
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.298
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.385
Admet Ext Ppb
-2.71999
Drug Likeness
0.842
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
3.50006
Shadow Xyfrac
0.65
Shadow Xzfrac
0.58785
Shadow Yzfrac
0.65054
Strain Energy
25.18
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
354.194
Molecular Sasa
558.443
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.934
Shadow Ylength
9.09133
Shadow Zlength
7.98701
Admet Bbb Level
2
Isomeric Smiles
CC[C@@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C
Molecular Savol
484.973
Molecule Weight
354.49
Num Atom Classes
26
Num Bridge Bonds
12
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.45614
Admet Solubility
-5.485
Canonical Smiles
CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C
Herb Alias Names
(-)-TabernemontanineTabernaemontanin2134-98-7methyl (1S,14S,15S,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylateTabernemontanine20-Epidregamine(-)-tabernaemontanineMLS000728624CHEBI:142075
Minimized Energy
42.18
Molecular Weight
354.190
Molecular Volume
298.75
Molecular Weight
354.4 g/mol354.44
Num Macro Chains
0
Molecular Formula
C21H26N2O3
Molecular Formula
C21H26N2O3
Molecular Formula
C21H26N2O3
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
92.8064
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.03
Admet Ext Hepatotoxic
-5.69165
Admet Unknown Alog P98
0
Molecular Surface Area
363.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
62.4
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
15.1371
Fda Maximum Daily Dose (Fdamdd)
0.9260.927
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5078
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
12.714
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
7e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.842