Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10884
- Core Entity Id
- 15261
- Source Entity Count
- 1
- Preferred Name
- Ankorine
- Name En
- Pubchem Id
- 442166
- Smiles Canonical
- CCC1CN2CCC3=C(C(=C(C=C3C2CC1CCO)OC)OC)O
- Molecular Formula
- C19H29NO4
- Molecular Weight
- 335.4440
- Inchikey
- UYQRWUWLBSTWCM-XEZPLFJOSA-N
- Inchi
- InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12-,13-,16-/m0/s1
- Isomeric Smiles
- CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7371
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8660
- Polar Surface Area
- 62.1600
- Molecular Volume
- 296.6900
- Alogp
- 2.9070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ankorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ankorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ankorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ankorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-ankorine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-ankorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
13849-54-2
Role
alias
Source
HERB_v2
Preferred
No
Name
13849-54-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CDB
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CDB
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09337
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09337
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2740
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2740
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4568442
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4568442
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3133048
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3133048
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN3133048
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN3133048
Role
alias
Source
itcmdb_public
Preferred
No
Name
毛八角枫;安哥拉八角枫
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO BA JIAO FENG;AN GE LA BA JIAO FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kurz Alangium;Angola Alangium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-ankorine(2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol13849-54-2AC1L9CDBC09337CHEBI:2740CHEMBL4568442SCHEMBL3133048SureCN3133048毛八角枫;安哥拉八角枫MAO BA JIAO FENG;AN GE LA BA JIAO FENGKurz Alangium;Angola Alangium*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016200
Npass
NPC199670
Tcmid
1293
Pub Chem
442166
Tcmbank
TCMBANKIN004678TCMBANKIN051694
Etcm Ingredient
Ankorine
Itcmdb Generated
ITX-INGREDIENT-566B5C098423ITX-INGREDIENT-048ED764AF1C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72017
Jx
1.92176
Jy
2.00565
Bic
0.76578
Cic
0.86478
Phi
5.5712
Sic
0.81138
Log D
2.841
Sc 0
24
Sc 1
26
Sc 2
37
Alog P
2.907
Chi 0
17.2672
Chi 1
11.6381
Chi 2
9.85273
In Ch I
InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12-,13-,16-/m0/s1
Mol Wt
335.4440000000001
Pmi X
194.765
Energy
26.56
Sc 3 C
9
Sc 3 P
54
Smiles
CCC1CN2CCC3=C(C(=C(C=C3C2CC1CCO)OC)OC)O
Zagreb
126
Chi 3 C
1.40344
Chi 3 P
9.13398
Chi V 0
14.9173
Chi V 1
8.95649
Chi V 2
6.96558
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
3.48559
Mol Log P
2.737100000000001
Sc 3 Ch
0
Alog P Mr
94.492
Chi 3 Ch
0
Dipole X
3.7845
Dipole Y
-6.6922
Dipole Z
0.7544
Iac Mean
1.39599
In Ch Ikey
UYQRWUWLBSTWCM-XEZPLFJOSA-N
Is Chiral
0
Tcm Name
毛八角枫;安哥拉八角枫
Admet Bbb
-0.25
Chi V 3 C
0.89129
Chi V 3 P
5.91856
Es Sum D O
0
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
2
Hbd Count
2
Iac Total
73.9877
Jurs Rasa
0.76442
Jurs Rncg
0.19426
Jurs Rncs
10.4905
Jurs Rpcg
0.2602
Jurs Rpcs
1.69686
Jurs Rpsa
0.23557
Jurs Sasa
531.755
Jurs Tasa
406.489
Jurs Tpsa
125.266
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
96.2855
Shadow Xz
47.1928
Shadow Yz
33.1555
Shadow Nu
3.40077
Tcm Name2
MAO BA JIAO FENG;AN GE LA BA JIAO FENG
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/497.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
7.72509
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
20.068
Es Sum Ss O
10.777
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8306
Kappa 2 Am
7.49886
Kappa 3 Am
3.14666
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
2.034
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.397
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
5.405
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.537
Jurs Dpsa 1
-88.3127
Jurs Dpsa 3
62.7933
Jurs Fnsa 1
0.58303
Jurs Fnsa 2
-1.18942
Jurs Fnsa 3
-0.10085
Jurs Fpsa 1
0.41696
Jurs Fpsa 2
0.21663
Jurs Fpsa 3
0.01724
Jurs Pnsa 1
310.034
Jurs Pnsa 2
-632.475
Jurs Pnsa 3
-53.6246
Jurs Ppsa 1
221.721
Jurs Ppsa 3
9.16872
Jurs Wnsa 1
164.862
Jurs Wnsa 2
-336.322
Jurs Wnsa 3
-28.5151
Jurs Wpsa 1
117.901
Jurs Wpsa 3
4.87551
Num Pi Bonds
0
Tcm Name En
Kurz Alangium;Angola Alangium*
Admet Psa 2 D
62.843
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.149
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.462
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.907
Admet Ext Ppb
-3.02198
Drug Likeness
0.866
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
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
5
Num Fragments
1
Num Hydrogens
29
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
2.74746
Shadow Xyfrac
0.67015
Shadow Xzfrac
0.74324
Shadow Yzfrac
0.78478
Strain Energy
21.49
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
335.21
Molecular Sasa
561.106
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6947
Shadow Ylength
9.77733
Shadow Zlength
4.32099
Admet Bbb Level
2
Isomeric Smiles
CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O
Molecular Savol
482.283
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.81954
Admet Solubility
-3.482
Canonical Smiles
CCC1CN2CCC3=C(C(=C(C=C3C2CC1CCO)OC)OC)O
Herb Alias Names
13849-54-2(2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-olC09337AC1L9CDB(-)-ankorineSureCN3133048CHEBI:2740SCHEMBL3133048CHEMBL4568442
Minimized Energy
5.07
Molecular Weight
335.210
Molecular Volume
296.69
Molecular Weight
335.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H29NO4
Molecular Formula
C19H29NO4
Molecular Formula
C19H29NO4
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
94.841
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.916
Admet Ext Hepatotoxic
3.5504
Admet Unknown Alog P98
0
Molecular Surface Area
360.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
62.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
11.231
Fda Maximum Daily Dose (Fdamdd)
0.777
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8412
Admet Ext Ppb Applicability#Mdpvalue
0.369186
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
9.90768
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.029596
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.109361
Quantitative Estimate Of Drug Likeness（Qed）
0.866