ITCMDBv1
IngredientID 24509

Libanorin

C19H20O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24509
Core Entity Id
30431
Source Entity Count
1
Preferred Name
Libanorin
Name En
Pubchem Id
442135
Smiles Canonical
CC(=CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
Molecular Formula
C19H20O5
Molecular Weight
328.3640
Inchikey
YCXXSERNLQPDHF-HNNXBMFYSA-N
Inchi
InChI=1S/C19H20O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-9,15H,10H2,1-4H3/t15-/m0/s1
Isomeric Smiles
CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
Cas Id
Ob Score
Mol Logp
3.3845
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.4910
Polar Surface Area
61.8300
Molecular Volume
263.0800
Alogp
3.9550

Names

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

Name
Libanorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Libanorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
libanorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
27303-26-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
27303-26-0
Role
alias
Source
HERB_v2
Preferred
No
Name
C09272
Role
alias
Source
HERB_v2
Preferred
No
Name
C09272
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6450
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6450
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40331749
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331749
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107211
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107211
Role
alias
Source
itcmdb_public
Preferred
No
Name
山前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mountain Parsley
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate27303-26-0C09272CHEBI:6450DTXSID40331749Q27107211山前胡SHAN QIAN HUMountain Parsley

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033068
Tcmid
12741
Pub Chem
442135
Tcmbank
TCMBANKIN018936TCMBANKIN053926
Itcmdb Generated
ITX-INGREDIENT-13FF2B2ABA4E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.66829
Jx
1.75596
Jy
1.84755
Bic
0.7272
Cic
0.91666
Phi
4.25448
Sic
0.80007
Log D
3.955
Sc 0
24
Sc 1
26
Sc 2
39
Alog P
3.955
Chi 0
17.4828
Chi 1
11.2589
Chi 2
11.4392
In Ch I
InChI=1S/C19H20O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-9,15H,10H2,1-4H3/t15-/m0/s1
Mol Wt
328.3640000000001
Pmi X
103.432
Energy
55.97
Sc 3 C
12
Sc 3 P
49
Smiles
CC(=CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
Zagreb
130
Chi 3 C
2.78591
Chi 3 P
8.37143
Chi V 0
14.2124
Chi V 1
7.86376
Chi V 2
6.77188
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
4.23323
Mol Log P
3.384500000000003
Sc 3 Ch
0
Alog P Mr
90.244
Chi 3 Ch
0
Dipole X
1.7496
Dipole Y
4.27807
Dipole Z
0.40327
Iac Mean
1.39673
In Ch Ikey
YCXXSERNLQPDHF-HNNXBMFYSA-N
Is Chiral
0
Tcm Name
山前胡
Admet Bbb
0.097
Chi V 3 C
1.47841
Chi V 3 P
4.05391
Es Sum D O
23.468
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
5
Hbd Count
0
Iac Total
61.4562
Jurs Rasa
0.78014
Jurs Rncg
0.18956
Jurs Rncs
2.23428
Jurs Rpcg
0.28918
Jurs Rpcs
2.65418
Jurs Rpsa
0.21985
Jurs Sasa
536.213
Jurs Tasa
418.323
Jurs Tpsa
117.889
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
88.0981
Shadow Xz
62.2603
Shadow Yz
33.3986
Shadow Nu
2.86957
Tcm Name2
SHAN QIAN HU
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/4864.mol2
Reference
658, 1521
Chi V 3 Ch
0
Dipole Mag
4.63958
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
16.878
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7665
Kappa 2 Am
6.08999
Kappa 3 Am
3.41023
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.701
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.875
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.583
Es Sum Dss C
0.087
Es Sum S Ch3
7.311
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-295.17
Jurs Dpsa 3
48.2991
Jurs Fnsa 1
0.77523
Jurs Fnsa 2
-1.3868
Jurs Fnsa 3
-0.07626
Jurs Fpsa 1
0.22476
Jurs Fpsa 2
0.22575
Jurs Fpsa 3
0.01382
Jurs Pnsa 1
415.691
Jurs Pnsa 2
-743.617
Jurs Pnsa 3
-40.8876
Jurs Ppsa 1
120.522
Jurs Ppsa 3
7.41146
Jurs Wnsa 1
222.899
Jurs Wnsa 2
-398.737
Jurs Wnsa 3
-21.9245
Jurs Wpsa 1
64.6252
Jurs Wpsa 3
3.97412
Num Pi Bonds
0
Tcm Name En
Mountain Parsley
Admet Psa 2 D
61.391
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.508
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.35
Es Sum Sss Nh
0
Es Sum Ssss C
-0.817
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.955
Admet Ext Ppb
-0.445964
Drug Likeness
0.491
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
Es Count S Ch3
4
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
5
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
24
Rad Of Gyration
3.99922
Shadow Xyfrac
0.59331
Shadow Xzfrac
0.62
Shadow Yzfrac
0.64545
Strain Energy
35.62
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
328.131
Molecular Sasa
519.916
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.9753
Shadow Ylength
8.74706
Shadow Zlength
5.91562
Admet Bbb Level
1
Isomeric Smiles
CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
Molecular Savol
457.29
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.16305
Admet Solubility
-5.234
Canonical Smiles
CC(=CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
Herb Alias Names
27303-26-02-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoateC09272CHEBI:6450DTXSID40331749Q27107211
Minimized Energy
20.35
Molecular Volume
263.08
Molecular Weight
328.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.565
Admet Ext Hepatotoxic
-2.97499
Admet Unknown Alog P98
0
Molecular Surface Area
340.61
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
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.17
Admet Ext Ppb Applicability#Md
12.6884
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1354
Admet Ext Ppb Applicability#Mdpvalue
0.015374
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
14.1806
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000221
Admet Ext Hepatotoxic Applicability#Mdpvalue
0