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Herb: 2Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39556
- Core Entity Id
- 74651
- Source Entity Count
- 1
- Preferred Name
- 1-hydroxymethyl-beta-carboline
- Name En
- Pubchem Id
- 5318284
- Smiles Canonical
- OCc1nccc2c1[nH]c1ccccc12
- Molecular Formula
- C12H10N2O
- Molecular Weight
- 198.2250
- Inchikey
- XKCXIUDPGSNQIQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,14-15H,7H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.2084
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6290
- Polar Surface Area
- 48.9100
- Molecular Volume
- 147.4800
- Alogp
- 1.7830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Hydroxymethyl-beta-carboline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hydroxymethyl-beta-carboline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-hydroxymethyl-beta-carboline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-hydroxymethyl-beta-carboline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Quassiawood Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(Hydroxymethyl)-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(Hydroxymethyl)-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxymethyl-β-carboline
Role
alias
Source
TCMBank
Preferred
No
Name
17337-22-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
17337-22-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrido(3,4-b)indole-1-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Pyrido[3,4-B]indole-1-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-pyrido[3,4-b]indol-1-ylmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-pyrido[3,4-b]indol-1-ylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3400674
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3400674
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40938373
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40938373
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11490695
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11490695
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦树皮KU SHU PIIndian Quassiawood Bark1-(Hydroxymethyl)-beta-carboline1-hydroxymethyl-β-carboline17337-22-39H-Pyrido(3,4-b)indole-1-methanol9H-Pyrido[3,4-B]indole-1-methanol9H-pyrido[3,4-b]indol-1-ylmethanolCHEMBL3400674DTXSID40938373SCHEMBL11490695
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002656
Npass
NPC48938
Tcmid
1047831231
Pub Chem
5318284
Tcmbank
TCMBANKIN040556
Etcm Ingredient
1-Hydroxymethyl-beta-carboline
Itcmdb Generated
ITX-INGREDIENT-45DF84877927
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.13957
Jx
2.47991
Jy
2.54897
Bic
0.68034
Cic
0.76731
Phi
1.72625
Sic
0.80359
Log D
2.1
Sc 0
15
Sc 1
17
Sc 2
24
Alog P
1.783
Chi 0
10.2507
Chi 1
7.39817
Chi 2
6.37103
In Ch I
InChI=1S/C12H10N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,14-15H,7H2
Mol Wt
198.225
Pmi X
47.2056
Energy
53.88
Sc 3 C
5
Sc 3 P
35
Smiles
c1([H])c([H])c([H])c(c(c([H])c([H])nc2C([H])([H])O[H])c2n3[H])c3c1[H]
Zagreb
82
Chi 3 C
0.74158
Chi 3 P
5.88492
Chi V 0
8.06563
Chi V 1
4.85094
Chi V 2
3.5089
Kappa 1
10.173
Kappa 2
4.10763
Kappa 3
1.64571
Mol Log P
2.208400000000001
Sc 3 Ch
0
Alog P Mr
57.609
Chi 3 Ch
0
Dipole X
-0.49626
Dipole Y
0.28611
Dipole Z
-0.00015
Iac Mean
1.5143
In Ch Ikey
XKCXIUDPGSNQIQ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
苦树皮
Admet Bbb
-0.349
Chi V 3 C
0.35806
Chi V 3 P
2.65616
Es Sum D O
0
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
1
Hbd Count
2
Iac Total
37.8576
Jurs Rasa
0.75608
Jurs Rncg
0.33742
Jurs Rncs
16.5585
Jurs Rpcg
0.30573
Jurs Rpcs
10.338
Jurs Rpsa
0.24391
Jurs Sasa
349.15
Jurs Tasa
263.988
Jurs Tpsa
85.1614
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
56.837
Shadow Xz
31.3492
Shadow Yz
19.0971
Shadow Nu
3.32787
Tcm Name2
KU SHU PI
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4116.mol2
Reference
12
Chi V 3 Ch
0
Dipole Mag
0.57282
Es Sum Aa N
4.139
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.178
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.43934
Kappa 2 Am
3.06823
Kappa 3 Am
1.13406
Num Hdonors
2
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.783
Es Sum Aa Nh
3.274
Es Sum Aaa C
4.297
Es Sum Aas C
0.697
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-141.437
Jurs Dpsa 3
41.7583
Jurs Fnsa 1
0.70254
Jurs Fnsa 2
-0.81189
Jurs Fnsa 3
-0.1048
Jurs Fpsa 1
0.29745
Jurs Fpsa 2
0.08457
Jurs Fpsa 3
0.0148
Jurs Pnsa 1
245.293
Jurs Pnsa 2
-283.471
Jurs Pnsa 3
-36.5898
Jurs Ppsa 1
103.856
Jurs Ppsa 3
5.1685
Jurs Wnsa 1
85.644
Jurs Wnsa 2
-98.9737
Jurs Wnsa 3
-12.7753
Jurs Wpsa 1
36.2614
Jurs Wpsa 3
1.80458
Num Pi Bonds
0
Tcm Name En
Indian Quassiawood Bark
Admet Psa 2 D
47.131
Es Count Aa N
1
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.038
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.783
Admet Ext Ppb
-1.72478
Drug Likeness
0.629
Es Count Aa Ch
6
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
1
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
15
Organic Count
15
Rad Of Gyration
2.51216
Shadow Xyfrac
0.70662
Shadow Xzfrac
0.81481
Shadow Yzfrac
0.79012
Strain Energy
30.88
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
198.079
Molecular Sasa
370.545
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3153
Shadow Ylength
7.10841
Shadow Zlength
3.40016
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CO
Molecular Savol
328.895
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.53629
Admet Solubility
-2.965
Canonical Smiles
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CO
Herb Alias Names
17337-22-39H-pyrido[3,4-b]indol-1-ylmethanol1-(Hydroxymethyl)-beta-carboline9H-Pyrido[3,4-B]indole-1-methanol(9H-pyrido[3,4-b]indol-1-yl)methanol9H-Pyrido(3,4-b)indole-1-methanolCHEMBL3400674SCHEMBL11490695DTXSID40938373
Minimized Energy
23
Molecular Weight
198.080
Molecular Volume
147.48
Molecular Weight
198.221
Num Macro Chains
0
Molecular Formula
C12H10N2O
Molecular Formula
C12H10N2O
Molecular Formula
C12H10N2O
Num Rotatable Bonds
1
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
87.6993
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.059
Admet Ext Hepatotoxic
2.06269
Admet Unknown Alog P98
0
Molecular Surface Area
195.91
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
48.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.236
Admet Ext Ppb Applicability#Md
9.12576
Fda Maximum Daily Dose (Fdamdd)
0.387
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0777
Admet Ext Ppb Applicability#Mdpvalue
0.994438
Molecular Fractional Polar Surface Area
0.249
Admet Ext Hepatotoxic Applicability#Md
10.8601
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.104308
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009578
Quantitative Estimate Of Drug Likeness（Qed）
0.629