ITCMDBv1
IngredientID 35061

Thalicmine

C21H23NO5

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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35061
Core Entity Id
42156
Source Entity Count
1
Preferred Name
Thalicmine
Name En
Pubchem Id
52499
Smiles Canonical
CN1CCC2=C(C3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3)OC
Molecular Formula
C21H23NO5
Molecular Weight
369.4170
Inchikey
XEZKWYLHAOYOCL-AWEZNQCLSA-N
Inchi
InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/t14-/m0/s1
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C5C(=C2OC)OCO5)OC)OC
Cas Id
Ob Score
Mol Logp
3.1932
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.8280
Polar Surface Area
49.3900
Molecular Volume
296.3500
Alogp
3.3190

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Thalicmine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalicmine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalicmine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
thalicmine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(12S)-7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S)-7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Methylenedioxy-3,9,10-trimethoxyaporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Methylenedioxy-3,9,10-trimethoxyaporphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
73791-37-4
Role
alias
Source
HERB_v2
Preferred
No
Name
73791-37-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
APORPHINE, 1,2-METHYLENEDIOXY-3,9,10-TRIMETHOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
APORPHINE, 1,2-METHYLENEDIOXY-3,9,10-TRIMETHOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL443099
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL443099
Role
alias
Source
HERB_v2
Preferred
No
Name
Ocoteine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ocoteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Talicmine
Role
alias
Source
HERB_v2
Preferred
No
Name
Talicmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
硬水黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SHUI HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Slim-top Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(12S)-7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene1,2-Methylenedioxy-3,9,10-trimethoxyaporphine73791-37-4APORPHINE, 1,2-METHYLENEDIOXY-3,9,10-TRIMETHOXY-CHEMBL443099OcoteineTalicmine硬水黄连YING SHUI HUANG LIANSlim-top Meadowrue

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046168
Npass
NPC149090
Tcmid
21225
Tcm Id
24019520
Pub Chem
52499
Tcmbank
TCMBANKIN027417TCMBANKIN054705
Etcm Ingredient
Thalicmine
Itcmdb Generated
ITX-INGREDIENT-16752E37E216ITX-INGREDIENT-6280A2AC8128

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.68008
Jx
1.79073
Jy
1.88598
Bic
0.70642
Cic
1.07479
Phi
4.08711
Sic
0.77395
Log D
1.782
Sc 0
27
Sc 1
31
Sc 2
47
Alog P
3.319
Chi 0
18.7064
Chi 1
13.1726
Chi 2
11.8355
In Ch I
InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/t14-/m0/s1
Mol Wt
369.4170000000001
Pmi X
283.283
Energy
72.96
Sc 3 C
12
Sc 3 P
73
Smiles
CN1CCC2=C(C3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3)OC
Zagreb
156
Chi 3 C
1.77442
Chi 3 P
11.3806
Chi V 0
16.0489
Chi V 1
9.15308
Chi V 2
7.18012
Kappa 1
18.9927
Kappa 2
7.35626
Kappa 3
2.81028
Mol Log P
3.193200000000001
Sc 3 Ch
0
Alog P Mr
101.182
Chi 3 Ch
0
Dipole X
-1.28775
Dipole Y
-3.98371
Dipole Z
-0.3194
Iac Mean
1.48605
In Ch Ikey
XEZKWYLHAOYOCL-AWEZNQCLSA-N
Is Chiral
0
Tcm Name
硬水黄连
Admet Bbb
0.112
Chi V 3 C
0.94209
Chi V 3 P
5.99049
Es Sum D O
0
Es Sum T N
0
E Adj Equ
444.011
E Adj Mag
616.131
Hba Count
5
Hbd Count
0
Iac Total
74.3026
Jurs Rasa
0.85129
Jurs Rncg
0.16417
Jurs Rncs
1.79428
Jurs Rpcg
0.17087
Jurs Rpcs
8.08894
Jurs Rpsa
0.1487
Jurs Sasa
529.699
Jurs Tasa
450.929
Jurs Tpsa
78.7692
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
102.163
Shadow Xz
49.7737
Shadow Yz
38.658
Shadow Nu
3.33367
Tcm Name2
YING SHUI HUANG LIAN
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/8356.mol2
Reference
5, 6
Chi V 3 Ch
0
Dipole Mag
4.19883
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
28.625
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3087
Kappa 2 Am
6.3755
Kappa 3 Am
2.35267
Num Hdonors
0
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
4.147
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
9.783
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
7.223
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.409
Jurs Dpsa 1
71.2186
Jurs Dpsa 3
47.8986
Jurs Fnsa 1
0.43277
Jurs Fnsa 2
-0.91349
Jurs Fnsa 3
-0.05367
Jurs Fpsa 1
0.56722
Jurs Fpsa 2
0.52699
Jurs Fpsa 3
0.03676
Jurs Pnsa 1
229.24
Jurs Pnsa 2
-483.873
Jurs Pnsa 3
-28.425
Jurs Ppsa 1
300.459
Jurs Ppsa 3
19.4736
Jurs Wnsa 1
121.428
Jurs Wnsa 2
-256.307
Jurs Wnsa 3
-15.0567
Jurs Wpsa 1
159.153
Jurs Wpsa 3
10.3151
Num Pi Bonds
0
Tcm Name En
Slim-top Meadowrue
Admet Psa 2 D
48.002
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.034
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.275
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.319
Admet Ext Ppb
0.765806
Drug Likeness
0.828
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
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
6
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
24
Organic Count
27
Rad Of Gyration
3.14012
Shadow Xyfrac
0.56724
Shadow Xzfrac
0.70807
Shadow Yzfrac
0.71554
Strain Energy
48.9
Es Count Ss Ch2
4
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
369.158
Molecular Sasa
570.261
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3081
Shadow Ylength
11.7653
Shadow Zlength
4.59196
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C5C(=C2OC)OCO5)OC)OC
Molecular Savol
498.029
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.119295
Admet Solubility
-5.265
Canonical Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C5C(=C2OC)OCO5)OC)OC
Herb Alias Names
OcoteineTalicmine73791-37-41,2-Methylenedioxy-3,9,10-trimethoxyaporphineAPORPHINE, 1,2-METHYLENEDIOXY-3,9,10-TRIMETHOXY-(12S)-7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene(12S)-7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14,16,18-hexaeneCHEMBL443099
Minimized Energy
24.06
Molecular Weight
369.160
Molecular Volume
296.35
Molecular Weight
0
Num Macro Chains
0
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
41.93
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.725
Admet Ext Hepatotoxic
0.932602
Admet Unknown Alog P98
0
Molecular Surface Area
370.07
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
49.39
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.073
Admet Ext Ppb Applicability#Md
9.29011
Fda Maximum Daily Dose (Fdamdd)
0.952
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4222
Admet Ext Ppb Applicability#Mdpvalue
0.989362
Molecular Fractional Polar Surface Area
0.133
Admet Ext Hepatotoxic Applicability#Md
8.8027
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.06086
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.557459
Quantitative Estimate Of Drug Likeness（Qed）
0.828