ITCMDBv1
IngredientID 45834

(3S,5S)-3,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptanes

C21H28O6

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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
45834
Core Entity Id
88845
Source Entity Count
1
Preferred Name
(3S,5S)-3,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptanes
Name En
Pubchem Id
13888132
Smiles Canonical
COc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC)c2)ccc1O
Molecular Formula
C21H28O6
Molecular Weight
376.4430
Inchikey
OELMAFBLFOKZJD-IRXDYDNUSA-N
Inchi
InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3/t16-,17-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.4270
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
10
Drug Likeness
Polar Surface Area
99.3800
Molecular Volume
314.5300
Alogp
3.4270

Names

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

Name
(3S,5S)-3,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptanes
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,5s)-3,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptanes
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zingiber officinale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

生姜Zingiber officinale1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN019656
Etcm Ingredient
(3s,5s)-3,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptanes
Itcmdb Generated
ITX-INGREDIENT-70BB2AC3BD81ITX-INGREDIENT-74A99CACA49A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64377
Jx
1.71621
Jy
1.78909
Bic
0.71622
Cic
1.11111
Phi
8.37087
Sic
0.76632
Log D
3.426
Sc 0
27
Sc 1
28
Sc 2
37
Alog P
3.427
Chi 0
19.8112
Chi 1
12.9223
Chi 2
11.2501
Pmi X
130.822
Energy
28.87
Sc 3 C
8
Sc 3 P
44
Smiles
c1(O[H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])c([H])c1[H]
Zagreb
130
37 Flag
37
Chi 3 C
1.79033
Chi 3 P
8.93107
Chi V 0
15.7597
Chi V 1
9.00452
Chi V 2
6.6331
C Count
21
Kappa 1
23.2806
Kappa 2
11.87
Kappa 3
7.73553
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
103.01
Chi 3 Ch
0
Dipole X
1.3779
Dipole Y
0.89275
Dipole Z
0.00458
Iac Mean
1.37491
Is Chiral
0
Tcm Name
生姜
Chi V 3 C
0.74085
Chi V 3 P
4.56489
Es Sum D O
0
Es Sum T N
0
E Adj Equ
353.544
E Adj Mag
459.5
Hba Count
2
Hbd Count
4
Iac Total
75.6204
Jurs Rasa
0.67248
Jurs Rncg
0.15083
Jurs Rncs
5.62426
Jurs Rpcg
0.17148
Jurs Rpcs
1.24256
Jurs Rpsa
0.32751
Jurs Sasa
631.395
Jurs Tasa
424.603
Jurs Tpsa
206.792
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
109.67
Shadow Xz
68.1155
Shadow Yz
29.3191
Shadow Nu
3.91077
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/(3S,5S)-3,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptanes.mol2
Chi V 3 Ch
0
Dipole Mag
1.64183
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
39.574
Es Sum Ss O
10.155
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.4995
Kappa 2 Am
10.5125
Kappa 3 Am
6.69724
Num Chains
7
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
10.216
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.896
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
2.987
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-297.123
Jurs Dpsa 3
93.1736
Jurs Fnsa 1
0.73529
Jurs Fnsa 2
-1.91555
Jurs Fnsa 3
-0.13328
Jurs Fpsa 1
0.2647
Jurs Fpsa 2
0.16173
Jurs Fpsa 3
0.01428
Jurs Pnsa 1
464.259
Jurs Pnsa 2
-1209.46
Jurs Pnsa 3
-84.1517
Jurs Ppsa 1
167.136
Jurs Ppsa 3
9.02192
Jurs Wnsa 1
293.131
Jurs Wnsa 2
-763.649
Jurs Wnsa 3
-53.133
Jurs Wpsa 1
105.529
Jurs Wpsa 3
5.69639
Num Pi Bonds
0
Tcm Name En
Zingiber officinale
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
101.122
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.569
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.234
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
3.427
Admet Ext Ppb
0.263035
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
2
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
28
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
5.2465
Shadow Xyfrac
0.61705
Shadow Xzfrac
0.61375
Shadow Yzfrac
0.64513
Strain Energy
32.75
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
376.189
Molecular Sasa
621.825
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.8332
Shadow Ylength
8.53115
Shadow Zlength
5.32713
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
4
Molecular Savol
540.577
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.97639
Admet Solubility
-2.681
Minimized Energy
-3.88
Molecular Weight
376.190
Molecular Volume
314.53
Molecular Weight
376.443
Num Macro Chains
0
Molecular Formula
C21H28O6
Molecular Formula
C21H28O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
10
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
2
Molecular Solubility
-4.317
Admet Ext Hepatotoxic
-4.86861
Admet Unknown Alog P98
0
Molecular Surface Area
402.58
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
99.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.274
Admet Ext Ppb Applicability#Md
10.4832
Fda Maximum Daily Dose (Fdamdd)
0.961
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2228
Admet Ext Ppb Applicability#Mdpvalue
0.742749
Molecular Fractional Polar Surface Area
0.246
Admet Ext Hepatotoxic Applicability#Md
10.1018
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0719
Quantitative Estimate Of Drug Likeness（Qed）
0.509