ITCMDBv1
IngredientID 4742

3-n-butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydrox phthalide

C12H18O5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4742
Core Entity Id
8463
Source Entity Count
1
Preferred Name
3-n-butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydrox phthalide
Name En
Pubchem Id
162885765
Smiles Canonical
CCCC[C@]1(O)OC(=O)C2=C1CC[C@@H](O)[C@@H]2O
Molecular Formula
C12H18O5
Molecular Weight
242.2680
Inchikey
ZZFPYEQIYOWDGH-QRTLGDNMSA-N
Inchi
InChI=1S/C12H18O5/c1-2-3-6-12(16)7-4-5-8(13)10(14)9(7)11(15)17-12/h8,10,13-14,16H,2-6H2,1H3/t8-,10+,12+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
0.9170
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
86.9900
Molecular Volume
198.9300
Alogp
0.9170

Names

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

Name
3-n-Butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydrox phthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-n-Butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydrox phthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-n-butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydrox phthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-n-butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydrox phthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chuanxiong (WaIIich Ligusticum)
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

川芎CHUAN XIONGChuanxiong (WaIIich Ligusticum)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008976
Tcmid
30693
Tcmbank
TCMBANKIN042600
Etcm Ingredient
3-n-Butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydrox phthalide
Itcmdb Generated
ITX-INGREDIENT-A68C56DEF773

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.85216
Jx
2.20493
Jy
2.32567
Bic
0.8913
Cic
0.23529
Phi
3.35742
Sic
0.94243
Log D
0.917
Sc 0
17
Sc 1
18
Sc 2
27
Alog P
0.917
Chi 0
12.6294
Chi 1
7.99301
Chi 2
7.53658
Pmi X
82.2507
Energy
23.62
Sc 3 C
9
Sc 3 P
37
Smiles
C1([H])([H])C([H])([H])C([C@](O[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC2=O)=C2[C@@]([H])(O[H])[C@]1([H])O[H]
Zagreb
90
Chi 3 C
1.6954
Chi 3 P
6.34428
Chi V 0
9.84837
Chi V 1
6.04684
Chi V 2
4.72054
Kappa 1
13.4321
Kappa 2
4.93827
Kappa 3
2.29072
Sc 3 Ch
0
Alog P Mr
59.885
Chi 3 Ch
0
Dipole X
-1.00725
Dipole Y
-1.15401
Dipole Z
-1.18996
Iac Mean
1.42391
Is Chiral
0
Tcm Name
川芎
Admet Bbb
-1.274
Chi V 3 C
0.64358
Chi V 3 P
3.49764
Es Sum D O
11.632
Es Sum T N
0
E Adj Equ
210.607
E Adj Mag
310.764
Hba Count
2
Hbd Count
2
Iac Total
49.8371
Jurs Rasa
0.54789
Jurs Rncg
0.20686
Jurs Rncs
9.44237
Jurs Rpcg
0.38978
Jurs Rpcs
3.29499
Jurs Rpsa
0.4521
Jurs Sasa
413.055
Jurs Tasa
226.31
Jurs Tpsa
186.745
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
63.6592
Shadow Xz
47.0003
Shadow Yz
29.7642
Shadow Nu
2.31947
Tcm Name2
CHUAN XIONG
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/1032.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.93965
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
29.569
Es Sum Ss O
4.988
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7003
Kappa 2 Am
4.49408
Kappa 3 Am
2.03744
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
-0.194
Es Sum S Ch3
1.981
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-306.3
Jurs Dpsa 3
74.5121
Jurs Fnsa 1
0.87077
Jurs Fnsa 2
-1.64177
Jurs Fnsa 3
-0.16823
Jurs Fpsa 1
0.12922
Jurs Fpsa 2
0.09757
Jurs Fpsa 3
0.01217
Jurs Pnsa 1
359.677
Jurs Pnsa 2
-678.138
Jurs Pnsa 3
-69.485
Jurs Ppsa 1
53.3773
Jurs Ppsa 3
5.02715
Jurs Wnsa 1
148.566
Jurs Wnsa 2
-280.108
Jurs Wnsa 3
-28.7011
Jurs Wpsa 1
22.0477
Jurs Wpsa 3
2.07649
Num Pi Bonds
0
Tcm Name En
Chuanxiong (WaIIich Ligusticum)
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.688
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.184
Es Sum Sss Nh
0
Es Sum Ssss C
-1.566
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
0.917
Admet Ext Ppb
-3.6534
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
3
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
2.31393
Shadow Xyfrac
0.56862
Shadow Xzfrac
0.59509
Shadow Yzfrac
0.61666
Strain Energy
7.49
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
242.115
Molecular Sasa
407.103
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5348
Shadow Ylength
8.27146
Shadow Zlength
5.83526
Admet Bbb Level
3
Molecular Savol
352.051
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.3467
Admet Solubility
-1.177
Minimized Energy
16.13
Molecular Weight
242.120
Molecular Volume
198.93
Molecular Weight
242.268
Num Macro Chains
0
Molecular Formula
C12H18O5
Molecular Formula
C12H18O5
Molecular Formula
C12H18O5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.204
Admet Ext Hepatotoxic
-5.08178
Admet Unknown Alog P98
0
Molecular Surface Area
242.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.383
Admet Ext Ppb Applicability#Md
13.0695
Fda Maximum Daily Dose (Fdamdd)
0.944
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.48637
Admet Ext Ppb Applicability#Mdpvalue
0.004411
Molecular Fractional Polar Surface Area
0.359
Admet Ext Hepatotoxic Applicability#Md
11.4319
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.592417
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001435
Quantitative Estimate Of Drug Likeness（Qed）
0.617