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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34567
- Core Entity Id
- 41616
- Source Entity Count
- 1
- Preferred Name
- Taurin
- Name En
- Pubchem Id
- 211707
- Smiles Canonical
- CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C(=O)CC1
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- RSDQBPGKMDFRHH-MJVIGCOGSA-N
- Inchi
- InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,13H,4-7H2,1-3H3/t9-,10-,13-,15-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2CC[C@]3(C(=O)CCC(=C3[C@H]2OC1=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6436
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4890
- Polar Surface Area
- 43.3700
- Molecular Volume
- 212.3100
- Alogp
- 2.6240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taurin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
毛莲蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO LIAN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
23522-05-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
23522-05-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,5a,7,8,9b-Hexahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione (3S-(3alpha,3aalpha,5abeta,9bbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,5a,7,8,9b-Hexahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione (3S-(3alpha,3aalpha,5abeta,9bbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3E93Z2RU2H
Role
alias
Source
HERB_v2
Preferred
No
Name
3E93Z2RU2H
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 4785228
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 4785228
Role
alias
Source
HERB_v2
Preferred
No
Name
Barrelierin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Barrelierin
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60946258
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60946258
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibicor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibicor
Role
alias
Source
HERB_v2
Preferred
No
Name
Eudesm-4-en-12-oic acid, 6-hydroxy-1-oxo-, gamma-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eudesm-4-en-12-oic acid, 6-hydroxy-1-oxo-, gamma-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Gracilin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gracilin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛莲蒿MAO LIAN HAOHairy Wormwood23522-05-63,5,5a,7,8,9b-Hexahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione (3S-(3alpha,3aalpha,5abeta,9bbeta))-3E93Z2RU2HBRN 4785228BarrelierinDTXSID60946258DibicorEudesm-4-en-12-oic acid, 6-hydroxy-1-oxo-, gamma-lactoneGracilin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045581
Npass
NPC69570
Tcmid
20715
Pub Chem
211707
Tcmbank
TCMBANKIN051539
Etcm Ingredient
Taurin
Itcmdb Generated
ITX-INGREDIENT-BC41154A86EFITX-INGREDIENT-E82BF18AEF14
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68354
Jx
2.03384
Jy
2.09581
Bic
0.8143
Cic
0.48638
Phi
2.53004
Sic
0.88335
Log D
2.624
Sc 0
18
Sc 1
20
Sc 2
32
Alog P
2.624
Chi 0
13.077
Chi 1
8.44821
Chi 2
8.42576
In Ch I
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,13H,4-7H2,1-3H3/t9-,10-,13-,15-/m0/s1
Mol Wt
248.322
Pmi X
89.5549
Energy
33.49
Sc 3 C
11
Sc 3 P
47
Smiles
C1([H])([H])C(=O)[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])C(=O)O2)[C@]23[H])C3=C(C([H])([H])[H])C1([H])[H]
Zagreb
104
Chi 3 C
1.92913
Chi 3 P
7.79976
Chi V 0
11.2852
Chi V 1
6.88835
Chi V 2
6.29798
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.73834
Mol Log P
2.643600000000001
Sc 3 Ch
0
Alog P Mr
67.738
Chi 3 Ch
0
Dipole X
-1.56404
Dipole Y
-0.26157
Dipole Z
0.77124
Iac Mean
1.3059
In Ch Ikey
RSDQBPGKMDFRHH-MJVIGCOGSA-N
Is Chiral
0
Tcm Name
毛莲蒿
Admet Bbb
-0.032
Chi V 3 C
1.30695
Chi V 3 P
5.30492
Es Sum D O
24.05
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
49.6244
Jurs Rasa
0.74159
Jurs Rncg
0.25146
Jurs Rncs
1.99383
Jurs Rpcg
0.43352
Jurs Rpcs
3.24591
Jurs Rpsa
0.2584
Jurs Sasa
396.356
Jurs Tasa
293.937
Jurs Tpsa
102.419
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
64.8173
Shadow Xz
40.6285
Shadow Yz
31.535
Shadow Nu
1.91147
Tcm Name2
MAO LIAN HAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/8078.mol2
Reference
474
Chi V 3 Ch
0
Dipole Mag
1.76335
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
5.581
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0933
Kappa 2 Am
3.76579
Kappa 3 Am
1.49827
Num Hdonors
0
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
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
2.644
Es Sum S Ch3
6.093
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-258.203
Jurs Dpsa 3
41.1946
Jurs Fnsa 1
0.82572
Jurs Fnsa 2
-1.00993
Jurs Fnsa 3
-0.09382
Jurs Fpsa 1
0.17427
Jurs Fpsa 2
0.10638
Jurs Fpsa 3
0.01012
Jurs Pnsa 1
327.28
Jurs Pnsa 2
-400.288
Jurs Pnsa 3
-37.1823
Jurs Ppsa 1
69.0765
Jurs Ppsa 3
4.01232
Jurs Wnsa 1
129.719
Jurs Wnsa 2
-158.657
Jurs Wnsa 3
-14.7374
Jurs Wpsa 1
27.3789
Jurs Wpsa 3
1.5903
Num Pi Bonds
0
Tcm Name En
Hairy Wormwood
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.28
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.132
Es Sum Sss Nh
0
Es Sum Ssss C
-0.368
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.624
Admet Ext Ppb
-0.927546
Drug Likeness
0.489
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
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
20
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.25035
Shadow Xyfrac
0.70105
Shadow Xzfrac
0.66206
Shadow Yzfrac
0.65196
Strain Energy
7.95
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
248.141
Molecular Sasa
413.478
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8305
Shadow Ylength
8.53668
Shadow Zlength
5.66604
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1[C@@H]2CC[C@]3(C(=O)CCC(=C3[C@H]2OC1=O)C)C
Molecular Savol
356.66
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.5795
Admet Solubility
-4.285
Canonical Smiles
CC1C2CCC3(C(=O)CCC(=C3C2OC1=O)C)C
Herb Alias Names
GracilinBarrelierin23522-05-6Eudesm-4-en-12-oic acid, 6-hydroxy-1-oxo-, gamma-lactoneBRN 4785228Dibicor3,5,5a,7,8,9b-Hexahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione (3S-(3alpha,3aalpha,5abeta,9bbeta))-3E93Z2RU2HDTXSID60946258
Minimized Energy
25.54
Molecular Weight
248.140
Molecular Volume
212.31
Molecular Weight
248.317
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.533
Admet Ext Hepatotoxic
-5.63017
Admet Unknown Alog P98
0
Molecular Surface Area
256.21
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
10.794
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.08467
Admet Ext Ppb Applicability#Mdpvalue
0.593985
Molecular Fractional Polar Surface Area
0.169
Admet Ext Hepatotoxic Applicability#Md
10.5849
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.743712
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02131
Quantitative Estimate Of Drug Likeness（Qed）
0.489