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: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25755
- Core Entity Id
- 31822
- Source Entity Count
- 1
- Preferred Name
- 31098-60-9
- Name En
- Pubchem Id
- 161692
- Smiles Canonical
- COC1=C(C(=C2CC3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC
- Molecular Formula
- C22H25NO6
- Molecular Weight
- 399.4430
- Inchikey
- RJZGHQFMKACAHM-INIZCTEOSA-N
- Inchi
- InChI=1S/C22H25NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-7,16,24H,4-5,8-11H2,1-3H3/t16-/m0/s1
- Isomeric Smiles
- COC1=C(C(=C2C[C@H]3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC
- Cas Id
- 31098-60-9
- Ob Score
- 24.7207
- Mol Logp
- 2.5889
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8470
- Polar Surface Area
- 69.6200
- Molecular Volume
- 324.1300
- Alogp
- 2.7790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
31098-60-9
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
31098-60-9
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
31098-60-9
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
31098-60-9
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
31098-60-9
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mecambridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mecambridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mecambridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mecambridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
红花绿绒蒿;威尔士绿绒蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA LU RONG HAO; WEI ER SHI LV RONG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redflower Meconopsis; Welsh Poppy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Mecambridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
27341-28-2
Role
alias
Source
TCMBank
Preferred
No
Name
31098-60-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
31098-60-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (13aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (13aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Mecambridine
Role
alias
Source
HERB_v2
Preferred
No
Name
Mecambrioline
Role
alias
Source
HERB_v2
Preferred
No
Name
Mecambrioline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oreophilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oreophilin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oreophiline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oreophiline
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
mecambridine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Mecambridine红花绿绒蒿;威尔士绿绒蒿HONG HUA LU RONG HAO; WEI ER SHI LV RONG HAORedflower Meconopsis; Welsh Poppy(-)-Mecambridine27341-28-26H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (S)-6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (13aS)-MecambriolineOreophilinOreophiline[(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol
Cross References
Trusted external identifiers retained for this final record.
Cas
31098-60-9
Herb
HBIN006891HBIN034611HBIN034612
Npass
NPC35246NPC83120
Tcmid
1362336270
Tcmsp
MOL004218
Sym Map
SMIT06177
Pub Chem
161692
Tcmbank
TCMBANKIN056481TCMBANKIN061453
Etcm Ingredient
Mecambridine
Itcmdb Generated
ITX-INGREDIENT-35F7EC543A2AITX-INGREDIENT-8FE20EA49F7C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32817
Jx
1.58637
Jy
1.6745
Bic
0.62969
Cic
1.52981
Phi
4.915
Sic
0.68509
Log D
2.617
Sc 0
29
Sc 1
33
Sc 2
49
Type
Other ingredients
Alog P
2.779
Chi 0
20.1206
Chi 1
14.1937
Chi 2
12.4449
In Ch I
InChI=1S/C22H25NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-7,16,24H,4-5,8-11H2,1-3H3/t16-/m0/s1
Mol Wt
399.4430000000002
Pmi X
212.892
Cas Id
31098-60-9
Energy
84.74
Sc 3 C
12
Sc 3 P
75
Smiles
COC1=C(C(=C2CC3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OCc12c(OC([H])([H])O1)c(OC([H])([H])[H])c3c(C([H])([H])C([H])([H])N(C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4C([H])([H])O[H])c4C5([H])[H])[C@@]35[H])c2[H]
Zagreb
164
Chi 3 C
1.76094
Chi 3 P
11.925
Chi V 0
16.9104
Chi V 1
9.79543
Chi V 2
7.54322
Kappa 1
20.8779
Kappa 2
8.50145
Kappa 3
3.36497
Mol Log P
2.588900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
107.474
Chi 3 Ch
0
Dipole X
-3.06538
Dipole Y
-7.0243
Dipole Z
-0.78451
Iac Mean
1.50093
In Ch Ikey
RJZGHQFMKACAHM-INIZCTEOSA-N
Is Chiral
0
Ob Score
24.720656524.72065724.721
Suppress
0
Tcm Name
红花绿绒蒿;威尔士绿绒蒿
Admet Bbb
-0.384
Chi V 3 C
0.9444
Chi V 3 P
6.29825
Es Sum D O
0
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
5
Hbd Count
1
Iac Total
81.0502
Jurs Rasa
0.80739
Jurs Rncg
0.15543
Jurs Rncs
5.59581
Jurs Rpcg
0.15474
Jurs Rpcs
7.62436
Jurs Rpsa
0.1926
Jurs Sasa
563.587
Jurs Tasa
455.035
Jurs Tpsa
108.551
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
108.386
Shadow Xz
56.0511
Shadow Yz
34.4654
Shadow Nu
3.6333
Tcm Name2
HONG HUA LU RONG HAO; WEI ER SHI LV RONG HAO
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/5251.mol2
Reference
1255, 1521
Chi V 3 Ch
0
Dipole Mag
7.70407
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
10.134
Es Sum Ss O
28.216
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.143
Kappa 2 Am
7.4458
Kappa 3 Am
2.85288
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.129
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.969
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
4.916
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.46
Jurs Dpsa 1
118
Jurs Dpsa 3
61.528
Jurs Fnsa 1
0.39531
Jurs Fnsa 2
-0.99572
Jurs Fnsa 3
-0.07135
Jurs Fpsa 1
0.60468
Jurs Fpsa 2
0.62024
Jurs Fpsa 3
0.03782
Jurs Pnsa 1
222.793
Jurs Pnsa 2
-561.171
Jurs Pnsa 3
-40.2098
Jurs Ppsa 1
340.793
Jurs Ppsa 3
21.3182
Jurs Wnsa 1
125.563
Jurs Wnsa 2
-316.268
Jurs Wnsa 3
-22.6617
Jurs Wpsa 1
192.067
Jurs Wpsa 3
12.0147
Num Pi Bonds
0
Tcm Name En
Redflower Meconopsis; Welsh Poppy
Admet Psa 2 D
68.818
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.535
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.137
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
2.779
Admet Ext Ppb
-0.698932
Drug Likeness
0.847
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
7
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
25
Organic Count
29
Rad Of Gyration
4.11665
Shadow Xyfrac
0.66739
Shadow Xzfrac
0.73343
Shadow Yzfrac
0.77107
Strain Energy
53.2
Es Count Ss Ch2
6
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
399.168
Molecular Sasa
609.96
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6633
Shadow Ylength
9.74601
Shadow Zlength
4.58627
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=C2C[C@H]3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC
Molecular Savol
532.272
Molecule Weight
399.48
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.99618
Admet Solubility
-4.463
Canonical Smiles
COC1=C(C(=C2CC3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC
Herb Alias Names
Mecambridine6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (13aS)-[(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanolMecambriolineOreophilinOreophiline(-)-Mecambridine6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (S)-6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (S)-
Minimized Energy
31.54
Molecular Weight
399.170
Molecular Volume
324.13
Molecular Weight
399.437399.44
Num Macro Chains
0
Molecular Formula
C22H25NO6
Molecular Formula
C22H25NO6
Molecular Formula
C22H25NO6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
77.4316
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.253
Admet Ext Hepatotoxic
0.392534
Admet Unknown Alog P98
0
Molecular Surface Area
397.04
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
7
Molecular Polar Surface Area
69.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.126
Admet Ext Ppb Applicability#Md
10.5124
Fda Maximum Daily Dose (Fdamdd)
0.788
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9871
Admet Ext Ppb Applicability#Mdpvalue
0.729973
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
9.22199
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003031
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.348889
Quantitative Estimate Of Drug Likeness（Qed）
0.847