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Herb: 1Ingredient: 1Target: 12Links: 25
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42844
- Core Entity Id
- 85855
- Source Entity Count
- 1
- Preferred Name
- (3R)-1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol
- Name En
- Pubchem Id
- 49831806
- Smiles Canonical
- Oc1ccc(CCCC[C@@H](O)CCc2ccc(O)c(O)c2)cc1
- Molecular Formula
- C19H24O4
- Molecular Weight
- 316.3910
- Inchikey
- SENGGJLGUFGNIH-MRXNPFEDSA-N
- Inchi
- InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.5780
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 80.9200
- Molecular Volume
- 274.3900
- Alogp
- 4.5780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R)-1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN009414
Etcm Ingredient
(3R)-1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol
Itcmdb Generated
ITX-INGREDIENT-0A5167FD23A0ITX-INGREDIENT-75E635118273
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2077
Jx
1.60556
Jy
1.64469
Bic
0.65371
Cic
1.31585
Phi
6.74045
Sic
0.70911
Log D
4.577
Sc 0
23
Sc 1
24
Sc 2
31
Alog P
4.578
Chi 0
16.6565
Chi 1
11.0417
Chi 2
9.72652
Pmi X
66.2337
Energy
26.64
Sc 3 C
6
Sc 3 P
35
Smiles
c1(O[H])c([H])c(C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c([H])c1O[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.457
Chi 3 P
7.46921
Chi V 0
13.1503
Chi V 1
8.01202
Chi V 2
5.92779
C Count
19
Kappa 1
19.3264
Kappa 2
10.0957
Kappa 3
7.18367
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
90.152
Chi 3 Ch
0
Dipole X
3.82936
Dipole Y
2.93425
Dipole Z
0.56118
Iac Mean
1.32587
Is Chiral
0
Tcm Name
莪朮
Admet Bbb
-0.056
Chi V 3 C
0.56843
Chi V 3 P
3.9952
Es Sum D O
0
Es Sum T N
0
E Adj Equ
283.826
E Adj Mag
369.16
Hba Count
0
Hbd Count
4
Iac Total
62.316
Jurs Rasa
0.67031
Jurs Rncg
0.19136
Jurs Rncs
7.17641
Jurs Rpcg
0.30908
Jurs Rpcs
2.38886
Jurs Rpsa
0.32968
Jurs Sasa
563.538
Jurs Tasa
377.747
Jurs Tpsa
185.791
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
94.4123
Shadow Xz
64.341
Shadow Yz
20.4147
Shadow Nu
4.77632
Tcm Name2
广西莪朮Curcuma kwangsiensis
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/广西莪朮Curcuma kwangsiensis/Structure/(3R)-1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol.mol2
Chi V 3 Ch
0
Dipole Mag
4.85683
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
37.942
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.631
Kappa 2 Am
8.79305
Kappa 3 Am
6.11862
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.98
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.138
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
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-496.394
Jurs Dpsa 3
83.5434
Jurs Fnsa 1
0.94042
Jurs Fnsa 2
-1.9316
Jurs Fnsa 3
-0.14354
Jurs Fpsa 1
0.05957
Jurs Fpsa 2
0.01956
Jurs Fpsa 3
0.00471
Jurs Pnsa 1
529.966
Jurs Pnsa 2
-1088.53
Jurs Pnsa 3
-80.887
Jurs Ppsa 1
33.5721
Jurs Ppsa 3
2.65641
Jurs Wnsa 1
298.656
Jurs Wnsa 2
-613.427
Jurs Wnsa 3
-45.5829
Jurs Wpsa 1
18.9192
Jurs Wpsa 3
1.49699
Num Pi Bonds
0
Tcm Name En
Curcuma
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
4.破血消症药(6-6)
Admet Psa 2 D
83.262
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
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.96
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.356
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
4.578
Admet Ext Ppb
-4.5785
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
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
24
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
5.08966
Shadow Xyfrac
0.66269
Shadow Xzfrac
0.73168
Shadow Yzfrac
0.68441
Strain Energy
29.37
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
316.167
Molecular Sasa
553.861
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.4941
Shadow Ylength
6.95166
Shadow Zlength
4.29076
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-breaking mass-eliminating medicinal
Admet Bbb Level
2
Molecular Savol
482.804
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.211315
Admet Solubility
-3.196
Minimized Energy
-2.73
Molecular Weight
316.170
Molecular Volume
274.39
Molecular Weight
316.391
Num Macro Chains
0
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
158.658
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.614
Admet Ext Hepatotoxic
-4.74102
Admet Unknown Alog P98
0
Molecular Surface Area
332.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
80.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.286
Admet Ext Ppb Applicability#Md
9.3362
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5874
Admet Ext Ppb Applicability#Mdpvalue
0.987368
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
8.18772
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.829722
Quantitative Estimate Of Drug Likeness（Qed）
0.444