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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24154
- Core Entity Id
- 30033
- Source Entity Count
- 1
- Preferred Name
- Lansine
- Name En
- Pubchem Id
- 5278451
- Smiles Canonical
- COC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)O)C=O
- Molecular Formula
- C14H11NO3
- Molecular Weight
- 241.2460
- Inchikey
- INFFNJXOAJWVCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H11NO3/c1-18-9-2-3-12-11(5-9)10-4-8(7-16)14(17)6-13(10)15-12/h2-7,15,17H,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.8478
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6780
- Polar Surface Area
- 62.3200
- Molecular Volume
- 177.3300
- Alogp
- 2.8240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lansine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lansine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lansine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-6-methoxy-9H-carbazole-3-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-6-methoxy-9H-carbazole-3-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Carbazole-3-carboxaldehyde, 2-hydroxy-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Carbazole-3-carboxaldehyde, 2-hydroxy-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69937
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69937
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5268135
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5268135
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27138280
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27138280
Role
alias
Source
itcmdb_public
Preferred
No
Name
山黄皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN HUANG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HoIIowed Wampee
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-hydroxy-6-methoxy-9H-carbazole-3-carbaldehyde9H-Carbazole-3-carboxaldehyde, 2-hydroxy-6-methoxy-CHEBI:69937CHEMBL5268135Q27138280山黄皮SHAN HUANG PIHoIIowed Wampee
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032633
Npass
NPC218034
Tcmid
12484
Pub Chem
5278451
Tcmbank
TCMBANKIN047800TCMBANKIN055454
Itcmdb Generated
ITX-INGREDIENT-A6534611808F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68354
Jx
2.36317
Jy
2.44409
Bic
0.76218
Cic
0.48638
Phi
2.39735
Sic
0.88335
Log D
2.822
Sc 0
18
Sc 1
20
Sc 2
29
Alog P
2.824
Chi 0
12.6983
Chi 1
8.72387
Chi 2
7.78791
In Ch I
InChI=1S/C14H11NO3/c1-18-9-2-3-12-11(5-9)10-4-8(7-16)14(17)6-13(10)15-12/h2-7,15,17H,1H3
Mol Wt
241.246
Pmi X
79.7409
Energy
54.38
Sc 3 C
7
Sc 3 P
41
Smiles
COC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)O)C=O
Zagreb
98
Chi 3 C
1.21199
Chi 3 P
7.07355
Chi V 0
9.72781
Chi V 1
5.50309
Chi V 2
4.11097
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.28435
Mol Log P
2.8478
Sc 3 Ch
0
Alog P Mr
68.22
Chi 3 Ch
0
Dipole X
1.24923
Dipole Y
-2.01877
Dipole Z
-0.00024
Iac Mean
1.54378
In Ch Ikey
INFFNJXOAJWVCS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山黄皮
Admet Bbb
-0.264
Chi V 3 C
0.50459
Chi V 3 P
3.08004
Es Sum D O
10.857
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
2
Hbd Count
2
Iac Total
44.7698
Jurs Rasa
0.68244
Jurs Rncg
0.25539
Jurs Rncs
10.0154
Jurs Rpcg
0.32988
Jurs Rpcs
11.5531
Jurs Rpsa
0.31755
Jurs Sasa
404.524
Jurs Tasa
276.064
Jurs Tpsa
128.459
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
68.1806
Shadow Xz
33.623
Shadow Yz
22.6785
Shadow Nu
3.56384
Tcm Name2
SHAN HUANG PI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2007_3d_all/12489.mol2
Reference
5072
Chi V 3 Ch
0
Dipole Mag
2.37402
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
9.658
Es Sum Ss O
5.188
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9512
Kappa 2 Am
3.94043
Kappa 3 Am
1.62755
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.907
Es Sum Aa Nh
3.189
Es Sum Aaa C
3.589
Es Sum Aas C
1.019
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.646
Es Sum Dss C
0
Es Sum S Ch3
1.609
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-121.938
Jurs Dpsa 3
54.6054
Jurs Fnsa 1
0.65071
Jurs Fnsa 2
-0.91754
Jurs Fnsa 3
-0.11085
Jurs Fpsa 1
0.34928
Jurs Fpsa 2
0.16115
Jurs Fpsa 3
0.02413
Jurs Pnsa 1
263.231
Jurs Pnsa 2
-371.163
Jurs Pnsa 3
-44.8403
Jurs Ppsa 1
141.293
Jurs Ppsa 3
9.76514
Jurs Wnsa 1
106.483
Jurs Wnsa 2
-150.144
Jurs Wnsa 3
-18.139
Jurs Wpsa 1
57.1563
Jurs Wpsa 3
3.95023
Num Pi Bonds
0
Tcm Name En
HoIIowed Wampee
Admet Psa 2 D
62.101
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
4
Num H Donors
2
Admet Alog P98
2.824
Admet Ext Ppb
3.18165
Drug Likeness
0.678
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
1
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
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.84853
Shadow Xyfrac
0.67174
Shadow Xzfrac
0.81602
Shadow Yzfrac
0.79629
Strain Energy
31.94
Es Count Ss Ch2
0
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
241.074
Molecular Sasa
413.247
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1178
Shadow Ylength
8.37595
Shadow Zlength
3.4002
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)O)C=O
Molecular Savol
368.529
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.26335
Admet Solubility
-4.078
Canonical Smiles
COC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)O)C=O
Herb Alias Names
2-hydroxy-6-methoxy-9H-carbazole-3-carbaldehydeCHEMBL5268135CHEBI:699379H-Carbazole-3-carboxaldehyde, 2-hydroxy-6-methoxy-Q27138280
Minimized Energy
22.44
Molecular Volume
177.33
Molecular Weight
241.24 g/mol
Num Macro Chains
0
Molecular Formula
C14H11NO3
Molecular Formula
C14H11NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
106.344
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.424
Admet Ext Hepatotoxic
0.298841
Admet Unknown Alog P98
0
Molecular Surface Area
235.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
62.32
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.257
Admet Ext Ppb Applicability#Md
12.3723
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4727
Admet Ext Ppb Applicability#Mdpvalue
0.03802
Molecular Fractional Polar Surface Area
0.264
Admet Ext Hepatotoxic Applicability#Md
11.8963
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000097
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000246