ITCMDBv1
IngredientID 5234

(3r,5r)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

C21H28O6

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Herb: 3Ingredient: 1Target: 13Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5234
Core Entity Id
9006
Source Entity Count
1
Preferred Name
(3r,5r)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Name En
Pubchem Id
10883331
Smiles Canonical
COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O)O
Molecular Formula
C21H28O6
Molecular Weight
376.4490
Inchikey
OELMAFBLFOKZJD-IAGOWNOFSA-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-/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)OC)O)O)O
Cas Id
36062-07-4
Ob Score
5.5046
Mol Logp
2.7923
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
10
Drug Likeness
0.5090
Polar Surface Area
99.3800
Molecular Volume
314.1800
Alogp
3.4270

Names

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

Name
(3R,5R)-1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Heptane-3,5-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,5R)-1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Heptane-3,5-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3r,5r)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r,5r)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3R,5R)-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptane-3,5-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM246503
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM246503
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL514825
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL514825
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octahydrocurcumin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
octahydrocurcumin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-Bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Heptanediol, 1,7-bis(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
36062-07-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1087517
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40873750
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexahydrocurcuminol
Role
alias
Source
HERB_v2
Preferred
No
Name
Octahydro-curcumin
Role
alias
Source
itcmdb_public
Preferred
No
Name
YS2A8X6SX2
Role
alias
Source
HERB_v2
Preferred
No
Name
7-bis(4-hydroxy-3-methoxyphenyl)-3
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(3R,5R)-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptane-3,5-diol(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediolBDBM246503CHEMBL514825Octahydrocurcumin1,7-Bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol3,5-Heptanediol, 1,7-bis(4-hydroxy-3-methoxyphenyl)-36062-07-4CHEMBL1087517DTXSID40873750HexahydrocurcuminolOctahydro-curcuminYS2A8X6SX27-bis(4-hydroxy-3-methoxyphenyl)-3

Cross References

Trusted external identifiers retained for this final record.

Cas
36062-07-4
Herb
HBIN009539HBIN037787
Npass
NPC184651NPC113865
Tcmid
15955
Tcmsp
MOL002535
Sym Map
SMIT04754SMIT25789
Pub Chem
1088333111068834
Tcmbank
TCMBANKIN006824TCMBANKIN045270TCMBANKIN034945
Etcm Ingredient
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Itcmdb Generated
ITX-INGREDIENT-F756BC001A43ITX-INGREDIENT-AEBBE0CD039CITX-INGREDIENT-9AD2625BFC15

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
Type
Other ingredients
Alog P
3.427
Chi 0
19.8112
Chi 1
12.9223
Chi 2
11.2501
In Ch I
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-/m1/s1
Mol Wt
376.449
Pmi X
132.014
Cas Id
36062-07-4
Energy
28.21
Sc 3 C
8
Sc 3 P
44
Smiles
COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O)O
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
Mol Log P
2.792300000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
103.01
Chi 3 Ch
0
Dipole X
-0.07212
Dipole Y
1.60511
Dipole Z
-0.00521
Iac Mean
1.37491
In Ch Ikey
OELMAFBLFOKZJD-IAGOWNOFSA-N
Is Chiral
0
Ob Score
5.5046285.5046283185.505
Suppress
0
Tcm Name
山药
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
0.67412
Jurs Rncg
0.15083
Jurs Rncs
5.59194
Jurs Rpcg
0.17148
Jurs Rpcs
1.20114
Jurs Rpsa
0.32587
Jurs Sasa
635.232
Jurs Tasa
428.226
Jurs Tpsa
207.006
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
109.065
Shadow Xz
68.2993
Shadow Yz
29.3678
Shadow Nu
3.91781
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/15965.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
1.60674
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 Hdonors
4
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
-302.892
Jurs Dpsa 3
93.2747
Jurs Fnsa 1
0.73841
Jurs Fnsa 2
-1.92367
Jurs Fnsa 3
-0.13278
Jurs Fpsa 1
0.26158
Jurs Fpsa 2
0.15982
Jurs Fpsa 3
0.01405
Jurs Pnsa 1
469.062
Jurs Pnsa 2
-1221.98
Jurs Pnsa 3
-84.3436
Jurs Ppsa 1
166.17
Jurs Ppsa 3
8.93113
Jurs Wnsa 1
297.964
Jurs Wnsa 2
-776.239
Jurs Wnsa 3
-53.5778
Jurs Wpsa 1
105.557
Jurs Wpsa 3
5.67334
Num Pi Bonds
0
Tcm Name En
Dioscorea opposita
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
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
Drug Likeness
0.509
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
5.25143
Shadow Xyfrac
0.60908
Shadow Xzfrac
0.6141
Shadow Yzfrac
0.64254
Strain Energy
32.02
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
20.8741
Shadow Ylength
8.57831
Shadow Zlength
5.32798
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)OC)O)O)O
Molecular Savol
540.577
Molecule Weight
376.49
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
Canonical Smiles
COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O)O
Herb Alias Names
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediolCHEMBL514825BDBM246503
Minimized Energy
-3.81
Molecular Weight
376.190
Molecular Volume
314.18
Molecular Weight
376.44
Num Macro Chains
0
Molecular Formula
C21H28O6
Molecular Formula
C21H28O6
Molecular Formula
C21H28O6
Num Rotatable Bonds
10
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)
0.920
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