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: 10Ingredient: 1Reference: 2Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21523
- Core Entity Id
- 27109
- Source Entity Count
- 1
- Preferred Name
- Hirsutine
- Name En
- Pubchem Id
- 3037884
- Smiles Canonical
- CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
- Molecular Formula
- C22H28N2O3
- Molecular Weight
- 368.4770
- Inchikey
- NMLUOJBSAYAYEM-AZQGJTAVSA-N
- Inchi
- InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1
- Isomeric Smiles
- CC[C@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34
- Cas Id
- 7729-23-9
- Ob Score
- 34.4405
- Mol Logp
- 3.8165
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5060
- Polar Surface Area
- 54.5600
- Molecular Volume
- 304.5800
- Alogp
- 3.6840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hirsutine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hirsutine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hirsutine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hirsutine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hirsutine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Uncaria rhynchophylla
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gambir plant (uncaria)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-16,17-Didehydro-17-methoxy-17,18-seco-3-beta-yohimban-16-carboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-16,17-Didehydro-17-methoxy-17,18-seco-3-beta-yohimban-16-carboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
17,18-Seco-3-beta-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
17,18-Seco-3-beta-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7729-23-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7729-23-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL327134
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL327134
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3-beta,16E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3-beta,16E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-W596OF93C7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-W596OF93C7
Role
alias
Source
itcmdb_public
Preferred
No
Name
W596OF93C7
Role
alias
Source
HERB_v2
Preferred
No
Name
W596OF93C7
Role
alias
Source
itcmdb_public
Preferred
No
Name
hirsutine, (3beta,16E)-isomer
Role
alias
Source
HERB_v2
Preferred
No
Name
hirsutine, (3beta,16E)-isomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
钩藤Uncaria rhynchophyllaGambir plant (uncaria)(E)-16,17-Didehydro-17-methoxy-17,18-seco-3-beta-yohimban-16-carboxylic acid methyl ester17,18-Seco-3-beta-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)-7729-23-9CHEMBL327134Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3-beta,16E)-UNII-W596OF93C7W596OF93C7hirsutine, (3beta,16E)-isomermethyl (E)-2-[(2S,3R,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate12.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal2.息风止痉药(8-8)extinguish wind to arrest convulsions
Cross References
Trusted external identifiers retained for this final record.
Cas
7729-23-9
Herb
HBIN029414HBIN024610
Npass
NPC111602
Tcmid
9552
Tcmsp
MOL008465MOL008487
Sym Map
SMIT00283SMIT09753
Tcm Id
3715
Pub Chem
3037884
Tcmbank
TCMBANKIN049658TCMBANKIN060757
Etcm Ingredient
hirsutine
Itcmdb Generated
ITX-INGREDIENT-8376FCD6B0FFITX-INGREDIENT-C178A03FDD35
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.13433
Jx
1.6775
Jy
1.74256
Bic
0.79362
Cic
0.62055
Phi
5.17176
Sic
0.86949
Log D
3.228
Sc 0
27
Sc 1
30
Sc 2
43
Type
Blood ingredients,Other ingredients
Alog P
3.684
Chi 0
18.9659
Chi 1
13.1726
Chi 2
11.4147
In Ch I
InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1
Mol Wt
368.4770000000001
Pmi X
236.479
Cas Id
7729-23-9
Energy
73.19
Sc 3 C
10
Sc 3 P
63
Smiles
c1([H])c([H])c(n([H])c([C@@]([H])(C([H])([H])[C@]([H])(\C(\C(=O)OC([H])([H])[H])=C([H])/OC([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])C2([H])[H])N2C([H])([H])C3([H])[H])c34)c4c([H])c1[H]
Zagreb
146
37 Flag
37
Chi 3 C
1.55219
Chi 3 P
10.4954
Chi V 0
16.3263
Chi V 1
9.82146
Chi V 2
7.63454
C Count
22
Kappa 1
20.28
Kappa 2
8.78853
Kappa 3
3.77324
Mol Log P
3.816500000000003
N Count
2
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
106.104
Chi 3 Ch
0
Dipole X
-1.74763
Dipole Y
-8.00838
Dipole Z
-0.09707
Iac Mean
1.42739
In Ch Ikey
NMLUOJBSAYAYEM-AZQGJTAVSA-N
Is Chiral
0
Ob Score
34.4405437934.44054379;32.75065574
Suppress
0
Tcm Name
钩藤
Admet Bbb
0.137
Chi V 3 C
0.93479
Chi V 3 P
6.37466
Es Sum D O
12.417
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
78.5065
Jurs Rasa
0.86493
Jurs Rncg
0.18667
Jurs Rncs
1.00005
Jurs Rpcg
0.50894
Jurs Rpcs
3.81065
Jurs Rpsa
0.13506
Jurs Sasa
569.931
Jurs Tasa
492.955
Jurs Tpsa
76.9763
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
105.888
Shadow Xz
55.1797
Shadow Yz
39.234
Shadow Nu
3.47165
Tcm Name2
Uncaria rhynchophylla
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/钩藤/Uncaria rhynchophylla/structure/hirsutine.mol2
Chi V 3 Ch
0
Dipole Mag
8.19741
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
10.298
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.415
Kappa 2 Am
7.58281
Kappa 3 Am
3.13733
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.545
Es Sum Aa Nh
3.674
Es Sum Aaa C
2.542
Es Sum Aas C
2.763
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.587
Es Sum Dss C
0.385
Es Sum S Ch3
5.241
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.587
Jurs Dpsa 1
-119.726
Jurs Dpsa 3
42.2913
Jurs Fnsa 1
0.60503
Jurs Fnsa 2
-1.15551
Jurs Fnsa 3
-0.05726
Jurs Fpsa 1
0.39496
Jurs Fpsa 2
0.22551
Jurs Fpsa 3
0.01694
Jurs Pnsa 1
344.829
Jurs Pnsa 2
-658.557
Jurs Pnsa 3
-32.6321
Jurs Ppsa 1
225.102
Jurs Ppsa 3
9.65914
Jurs Wnsa 1
196.529
Jurs Wnsa 2
-375.332
Jurs Wnsa 3
-18.5981
Jurs Wpsa 1
128.293
Jurs Wpsa 3
5.50505
Num Pi Bonds
0
Tcm Name En
Gambir plant (uncaria)
Level1 Name
12.平肝息风药(15-15)
Level2 Name
2.息风止痉药(8-8)
Admet Psa 2 D
53.568
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.089
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.867
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
3.684
Admet Ext Ppb
-1.34887
Drug Likeness
0.506
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
1
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
28
Num Ring Bonds
20
Organic Count
27
Rad Of Gyration
4.00544
Shadow Xyfrac
0.54634
Shadow Xzfrac
0.71747
Shadow Yzfrac
0.70277
Strain Energy
25.14
Es Count Ss Ch2
5
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
368.21
Molecular Sasa
595.015
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.34
Shadow Ylength
11.8612
Shadow Zlength
4.7067
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
1
Isomeric Smiles
CC[C@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34
Molecular Savol
515.601
Molecule Weight
313.43
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
21.3243
Admet Solubility
-5.52
Canonical Smiles
CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34
Herb Alias Names
7729-23-9UNII-W596OF93C7methyl (E)-2-[(2S,3R,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoateW596OF93C7CHEMBL327134(E)-16,17-Didehydro-17-methoxy-17,18-seco-3-beta-yohimban-16-carboxylic acid methyl esterCorynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3-beta,16E)-17,18-Seco-3-beta-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)-hirsutine, (3beta,16E)-isomer
Minimized Energy
48.05
Molecular Weight
368.210
Molecular Volume
304.58
Molecular Weight
368.469
Molecule Formula
C22H28N2O3
Num Macro Chains
0
Molecular Formula
C22H28N2O3
Molecular Formula
C22H28N2O3
Molecular Formula
C22H28N2O3
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
71.9979
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.777
Admet Ext Hepatotoxic
6.62722
Admet Unknown Alog P98
0
Molecular Surface Area
386.5
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
54.56
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.121
Admet Ext Ppb Applicability#Md
12.7979
Fda Maximum Daily Dose (Fdamdd)
0.990
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.26955
Admet Ext Ppb Applicability#Mdpvalue
0.010931
Molecular Fractional Polar Surface Area
0.141
Admet Ext Hepatotoxic Applicability#Md
13.8906
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.676727
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.506