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: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37025
- Core Entity Id
- 44357
- Source Entity Count
- 1
- Preferred Name
- Yuanhunine
- Name En
- Pubchem Id
- 128558
- Smiles Canonical
- COc1cc2c(cc1OC)[C@@H]1[C@@H](C)c3ccc(O)c(OC)c3CN1CC2
- Molecular Formula
- C21H25NO4
- Molecular Weight
- 355.4340
- Inchikey
- PVYYNJAXBCIMNG-FKIZINRSSA-N
- Inchi
- InChI=1S/C21H25NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC
- Cas Id
- 104387-15-7
- Ob Score
- 24.8710
- Mol Logp
- 3.6345
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9110
- Polar Surface Area
- 51.1600
- Molecular Volume
- 294.2900
- Alogp
- 3.6930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
104387-15-7
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
104387-15-7
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
104387-15-7
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
104387-15-7
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yuanhunine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yuanhunine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yuanhunine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yuanhunine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
yuanhunine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
延胡索(元胡)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN HU SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yanhusuo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-10-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
104387-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
104387-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Dibenzo(a,g)quinolizin-10-ol, 5,8,13,13a-tetrahydro-2,3,9-trimethoxy-13-methyl-, (13S-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Dibenzo(a,g)quinolizin-10-ol, 5,8,13,13a-tetrahydro-2,3,9-trimethoxy-13-methyl-, (13S-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID1068934
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID1068934
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10146443
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10146443
Role
alias
Source
HERB_v2
Preferred
No
Name
E2JUV4TX4M
Role
alias
Source
HERB_v2
Preferred
No
Name
E2JUV4TX4M
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-E2JUV4TX4M
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-E2JUV4TX4M
Role
alias
Source
HERB_v2
Preferred
No
Name
Yuanhunine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yuanhunine
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
104387-15-7延胡索延胡索(元胡)YAN HU SUOYanhusuo(13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-10-ol(13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol6H-Dibenzo(a,g)quinolizin-10-ol, 5,8,13,13a-tetrahydro-2,3,9-trimethoxy-13-methyl-, (13S-trans)-DTXCID1068934DTXSID10146443E2JUV4TX4MUNII-E2JUV4TX4M8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
104387-15-7
Herb
HBIN000035HBIN048670
Npass
NPC101715NPC184724
Tcmid
22918
Tcmsp
MOL004235
Sym Map
SMIT06191SMIT18270
Pub Chem
128558
Tcmbank
TCMBANKIN036273TCMBANKIN052576TCMBANKIN060361
Etcm Ingredient
Yuanhunine
Itcmdb Generated
ITX-INGREDIENT-133863AB274DITX-INGREDIENT-48025955A38FITX-INGREDIENT-642D335C5079ITX-INGREDIENT-85AA17FB360E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8441
Jx
1.77626
Jy
1.8514
Bic
0.74944
Cic
0.85633
Phi
4.58654
Sic
0.81781
Log D
3.692
Sc 0
26
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
3.693
Chi 0
18.4219
Chi 1
12.5832
Chi 2
11.196
In Ch I
InChI=1S/C21H25NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1
Mol Wt
355.4340000000001
Pmi X
145.025145.026
Cas Id
104387-15-7
Energy
41.7641.77
Sc 3 C
11
Sc 3 P
64
Smiles
C([H])([H])([H])Oc1c([H])c(C([H])([H])C([H])([H])N(C([H])([H])c(c(OC([H])([H])[H])c(O[H])c([H])c2[H])c2[C@]3([H])C([H])([H])[H])[C@@]34[H])c4c([H])c1OC([H])([H])[H]CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OCc1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])c(c(OC([H])([H])[H])c(O[H])c([H])c2[H])c2[C@]3([H])C([H])([H])[H])[C@@]34[H])c4c([H])c1OC([H])([H])[H]
Zagreb
144
37 Flag
37
Chi 3 C
1.75026
Chi 3 P
10.5632
Chi V 0
15.7046
Chi V 1
8.9619
Chi V 2
7.04571
C Count
21
Kappa 1
19.3222
Kappa 2
7.78799
Kappa 3
3.23437
Mol Log P
3.634500000000002
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.057
Chi 3 Ch
0
Dipole X
1.313451.31347
Dipole Y
-0.1059-0.10591
Dipole Z
-0.27209-0.27245
Iac Mean
1.43056
In Ch Ikey
PVYYNJAXBCIMNG-FKIZINRSSA-N
Is Chiral
0
Ob Score
24.87124.871386724.871387
Suppress
0
Tcm Name
延胡索延胡索(元胡)
Admet Bbb
0.181
Chi V 3 C
0.96085
Chi V 3 P
5.831225.83123
Es Sum D O
0
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
72.9586
Jurs Rasa
0.81883
Jurs Rncg
0.17971
Jurs Rncs
7.00897
Jurs Rpcg
0.17493
Jurs Rpcs
1.35206
Jurs Rpsa
0.18116
Jurs Sasa
531.817
Jurs Tasa
435.472
Jurs Tpsa
96.3456
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
100.813100.814
Shadow Xz
51.461551.4665
Shadow Yz
30.758830.7617
Shadow Nu
3.796083.7965
Tcm Name2
YAN HU SUO
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/9082.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/延胡索/structure/Yuanhunine.mol2
Reference
56, 1521
Chi V 3 Ch
0
Dipole Mag
1.345531.34559
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
10.158
Es Sum Ss O
16.518
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6437
Kappa 2 Am
6.75878
Kappa 3 Am
2.71196
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.015
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.337
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
7.224
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.475
Jurs Dpsa 1
19.8285
Jurs Dpsa 3
50.6683
Jurs Fnsa 1
0.48135
Jurs Fnsa 2
-0.95932
Jurs Fnsa 3
-0.07357
Jurs Fpsa 1
0.51864
Jurs Fpsa 2
0.32398
Jurs Fpsa 3
0.0217
Jurs Pnsa 1
255.994
Jurs Pnsa 2
-510.182
Jurs Pnsa 3
-39.1254
Jurs Ppsa 1
275.823
Jurs Ppsa 3
11.5429
Jurs Wnsa 1
136.142
Jurs Wnsa 2
-271.323
Jurs Wnsa 3
-20.8075
Jurs Wpsa 1
146.687
Jurs Wpsa 3
6.13871
Num Pi Bonds
0
Tcm Name En
YAN HU SUOYanhusuo
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
50.958
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.709
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.56
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
3.693
Admet Ext Ppb
-5.36093
Drug Likeness
0.911
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
4
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
25
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
3.296793.2968
Shadow Xyfrac
0.67317
Shadow Xzfrac
0.77321
Shadow Yzfrac
0.77976
Strain Energy
34.234.21
Es Count Ss Ch2
3
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
355.178
Molecular Sasa
566.783
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.895715.8958
Shadow Ylength
9.421169.42125
Shadow Zlength
4.186964.1874
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC
Molecular Savol
493.441
Molecule Weight
355.47
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.17769
Admet Solubility
-4.972
Canonical Smiles
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC
Herb Alias Names
Yuanhunine(13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-olE2JUV4TX4MDTXSID101464436H-Dibenzo(a,g)quinolizin-10-ol, 5,8,13,13a-tetrahydro-2,3,9-trimethoxy-13-methyl-, (13S-trans)-Yuanhunine.(13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-10-olUNII-E2JUV4TX4MDTXCID1068934
Minimized Energy
7.56
Molecular Weight
355.180
Molecular Volume
294.29294.63
Molecular Weight
355.4 g/mol355.427
Num Macro Chains
0
Molecular Formula
C21H25NO4
Molecular Formula
C21H25NO4
Molecular Formula
C21H25NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
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
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.12
Admet Ext Hepatotoxic
-0.143006
Admet Unknown Alog P98
0
Molecular Surface Area
370.73
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
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.115
Admet Ext Ppb Applicability#Md
10.2594
Fda Maximum Daily Dose (Fdamdd)
0.884
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2645
Admet Ext Ppb Applicability#Mdpvalue
0.829938
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
9.45731
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01338
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.247873
Quantitative Estimate Of Drug Likeness（Qed）
0.911