ITCMDBv1
IngredientID 14801

Clausine f

C19H19NO3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14801
Core Entity Id
19616
Source Entity Count
1
Preferred Name
Clausine f
Name En
Pubchem Id
132514
Smiles Canonical
CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)O)C
Molecular Formula
C19H19NO3
Molecular Weight
309.3650
Inchikey
PAQIMQDRJHTGBI-UHFFFAOYSA-N
Inchi
InChI=1S/C19H19NO3/c1-11(2)8-9-12-14(19(22)23-3)10-16(21)18-17(12)13-6-4-5-7-15(13)20-18/h4-8,10,20-21H,9H2,1-3H3
Isomeric Smiles
CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)O)C
Cas Id
Ob Score
Mol Logp
4.3220
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.5590
Polar Surface Area
62.3100
Molecular Volume
247.9800
Alogp
4.7930

Names

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

Name
Clausine F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clausine f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clausine f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clausine f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
142846-96-6
Role
alias
Source
HERB_v2
Preferred
No
Name
142846-96-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Carbazole-3-carboxylic acid, 1-hydroxy-4-(3-methyl-2-butenyl)-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Carbazole-3-carboxylic acid, 1-hydroxy-4-(3-methyl-2-butenyl)-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL519276
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL519276
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clausine-F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clausine-F
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID0084692
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID0084692
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30162201
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30162201
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 1-hydroxy-4-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 1-hydroxy-4-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carboxylate
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.

142846-96-69H-Carbazole-3-carboxylic acid, 1-hydroxy-4-(3-methyl-2-butenyl)-, methyl esterCHEMBL519276Clausine-FDTXCID0084692DTXSID30162201Methyl 1-hydroxy-4-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carboxylic acidmethyl 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carboxylate山黄皮SHAN HUANG PIHoIIowed Wampee

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021046
Npass
NPC51388
Tcmid
3796
Pub Chem
132514
Tcmbank
TCMBANKIN004503TCMBANKIN055452
Etcm Ingredient
Clausine F
Itcmdb Generated
ITX-INGREDIENT-B4523EC36F58ITX-INGREDIENT-5801B64A4EA0

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.14291
Jx
2.37107
Jy
2.44114
Bic
0.81098
Cic
0.38064
Phi
4.02658
Sic
0.91585
Log D
4.765
Sc 0
23
Sc 1
25
Sc 2
36
Alog P
4.793
Chi 0
16.5601
Chi 1
11.0241
Chi 2
10.0827
In Ch I
InChI=1S/C19H19NO3/c1-11(2)8-9-12-14(19(22)23-3)10-16(21)18-17(12)13-6-4-5-7-15(13)20-18/h4-8,10,20-21H,9H2,1-3H3
Mol Wt
309.3650000000001
Pmi X
235.061
Energy
73.83
Sc 3 C
9
Sc 3 P
50
Smiles
CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)O)C
Zagreb
122
Chi 3 C
1.70176
Chi 3 P
8.40294
Chi V 0
13.4349
Chi V 1
7.49528
Chi V 2
5.81957
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.51999
Mol Log P
4.322000000000003
Sc 3 Ch
0
Alog P Mr
90.936
Chi 3 Ch
0
Dipole X
-2.47264
Dipole Y
-4.4331
Dipole Z
-0.01951
Iac Mean
1.43574
In Ch Ikey
PAQIMQDRJHTGBI-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山黄皮
Admet Bbb
0.345
Chi V 3 C
0.82478
Chi V 3 P
3.9899
Es Sum D O
12.168
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
2
Hbd Count
2
Iac Total
60.3012
Jurs Rasa
0.78292
Jurs Rncg
0.21068
Jurs Rncs
10.2938
Jurs Rpcg
0.50629
Jurs Rpcs
4.40218
Jurs Rpsa
0.21707
Jurs Sasa
500.065
Jurs Tasa
391.514
Jurs Tpsa
108.551
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
91.8277
Shadow Xz
37.9697
Shadow Yz
32.8323
Shadow Nu
3.84157
Tcm Name2
SHAN HUANG PI
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/1499.mol2
Reference
703
Chi V 3 Ch
0
Dipole Mag
5.07608
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
10.344
Es Sum Ss O
4.895
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4651
Kappa 2 Am
5.98841
Kappa 3 Am
2.66973
Num Hdonors
2
Num Chains
5
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
9.309
Es Sum Aa Nh
3.235
Es Sum Aaa C
3.438
Es Sum Aas C
1.32
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.069
Es Sum Dss C
0.728
Es Sum S Ch3
5.387
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-276.895
Jurs Dpsa 3
52.34
Jurs Fnsa 1
0.77685
Jurs Fnsa 2
-1.32448
Jurs Fnsa 3
-0.09036
Jurs Fpsa 1
0.22314
Jurs Fpsa 2
0.12904
Jurs Fpsa 3
0.01431
Jurs Pnsa 1
388.48
Jurs Pnsa 2
-662.326
Jurs Pnsa 3
-45.1814
Jurs Ppsa 1
111.585
Jurs Ppsa 3
7.15857
Jurs Wnsa 1
194.266
Jurs Wnsa 2
-331.207
Jurs Wnsa 3
-22.5937
Jurs Wpsa 1
55.7998
Jurs Wpsa 3
3.57975
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
0.602
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
4.793
Admet Ext Ppb
4.18993
Drug Likeness
0.559
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
2
Es Count S Ch3
3
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
19
Num Ring Bonds
15
Organic Count
23
Rad Of Gyration
3.26042
Shadow Xyfrac
0.59094
Shadow Xzfrac
0.82918
Shadow Yzfrac
0.81167
Strain Energy
39.73
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
309.136
Molecular Sasa
515.613
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2632
Shadow Ylength
11.716
Shadow Zlength
3.45253
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)O)C
Molecular Savol
453.846
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.130667
Admet Solubility
-5.847
Canonical Smiles
CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)O)C
Herb Alias Names
Clausine-F142846-96-6methyl 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carboxylateDTXSID301622019H-Carbazole-3-carboxylic acid, 1-hydroxy-4-(3-methyl-2-butenyl)-, methyl esterCHEMBL519276DTXCID0084692Methyl 1-hydroxy-4-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carboxylic acid
Minimized Energy
34.1
Molecular Weight
309.140
Molecular Volume
247.98
Molecular Weight
309.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H19NO3
Molecular Formula
C19H19NO3
Molecular Formula
C19H19NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
106.344
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.162
Admet Ext Hepatotoxic
0.538798
Admet Unknown Alog P98
0
Molecular Surface Area
326.13
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
62.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.206
Admet Ext Ppb Applicability#Md
13.2904
Fda Maximum Daily Dose (Fdamdd)
0.631
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.2165
Admet Ext Ppb Applicability#Mdpvalue
0.00198
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
14.9425
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.559