ITCMDBv1
IngredientID 5530

4-[(2s,3s,4r,5r)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

C21H26O6

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Herb: 1Ingredient: 1Target: 13Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5530
Core Entity Id
9338
Source Entity Count
1
Preferred Name
4-[(2s,3s,4r,5r)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
Name En
Pubchem Id
13870579
Smiles Canonical
CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C
Molecular Formula
C21H26O6
Molecular Weight
374.4330
Inchikey
KBIHHHDCLJQNHG-DGWQTREISA-N
Inchi
InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20-,21+/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C
Cas Id
Ob Score
3.7070
Mol Logp
4.2084
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.8160
Polar Surface Area
77.3800
Molecular Volume
311.1000
Alogp
3.8410

Names

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

Name
4-[(2S,3S,4R,5R)-5-(4-Hydroxy-3-Methoxyphenyl)-3,4-Dimethyloxolan-2-Yl]-2,6-Dimethoxyphenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-[(2S,3S,4R,5R)-5-(4-Hydroxy-3-Methoxyphenyl)-3,4-Dimethyloxolan-2-Yl]-2,6-Dimethoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(2s,3s,4r,5r)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-[(2s,3s,4r,5r)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxy-phenyl)-3,4-dimethyl-oxolan-2-yl]-2,6-dimethoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxy-phenyl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2,6-dimethoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyl-2-tetrahydrofuranyl]-2,6-dimethoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID101109032
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101109032
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(+)-2,6-Dimethoxy-4-[(2R,3R,4S,5S)-tetrahydro-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyl-2-furanyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(+)-2,6-Dimethoxy-4-[(2R,3R,4S,5S)-tetrahydro-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyl-2-furanyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
fragransin C-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
fragransin C1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxy-phenyl)-3,4-dimethyl-oxolan-2-yl]-2,6-dimethoxy-phenol4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxy-phenyl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2,6-dimethoxy-phenol4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyl-2-tetrahydrofuranyl]-2,6-dimethoxyphenolDTXSID101109032rel-(+)-2,6-Dimethoxy-4-[(2R,3R,4S,5S)-tetrahydro-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyl-2-furanyl]phenolfragransin C-1fragransin C1肉豆蔻Myristica fragrans14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009894
Npass
NPC229383
Tcmsp
MOL009253
Sym Map
SMIT10413
Pub Chem
13870579
Tcmbank
TCMBANKIN009881TCMBANKIN012922
Etcm Ingredient
4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenolfragransin C1
Itcmdb Generated
ITX-INGREDIENT-3D60FEB41495ITX-INGREDIENT-27D6A172EF4AITX-INGREDIENT-ED8ED8351599

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.60601
Jx
1.88271
Jy
1.98081
Bic
0.70302
Cic
1.14887
Phi
5.95482
Sic
0.75838
Log D
3.84
Sc 0
27
Sc 1
29
Sc 2
42
Type
Other ingredients
Alog P
3.841
Chi 0
19.7148
Chi 1
12.9046
Chi 2
11.4276
In Ch I
InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20-,21+/m1/s1
Mol Wt
374.4330000000001
Pmi X
216.122
Energy
63.79
Sc 3 C
11
Sc 3 P
59
Smiles
c1([H])c([C@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])O2)c([H])c(OC([H])([H])[H])c(O[H])c1OC([H])([H])[H]
Zagreb
142
37 Flag
37
Chi 3 C
1.91855
Chi 3 P
10.6097
Chi V 0
16.2236
Chi V 1
8.88052
Chi V 2
6.90083
C Count
21
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.30221
Mol Log P
4.208400000000004
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.839
Chi 3 Ch
0
Dipole X
0.63634
Dipole Y
2.29831
Dipole Z
0.96394
Iac Mean
1.38905
In Ch Ikey
KBIHHHDCLJQNHG-DGWQTREISA-N
Is Chiral
0
Ob Score
3.7069779273.7069783.707
Suppress
0
Tcm Name
肉豆蔻
Admet Bbb
-0.191
Chi V 3 C
1.01066
Chi V 3 P
5.44062
Es Sum D O
0
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
4
Hbd Count
2
Iac Total
73.6199
Jurs Rasa
0.73127
Jurs Rncg
0.14983
Jurs Rncs
1.99077
Jurs Rpcg
0.15507
Jurs Rpcs
1.08616
Jurs Rpsa
0.26872
Jurs Sasa
586.911
Jurs Tasa
429.192
Jurs Tpsa
157.719
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
106.23
Shadow Xz
52.7357
Shadow Yz
36.9185
Shadow Nu
3.19909
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/fragransin C-1.mol2
Chi V 3 Ch
0
Dipole Mag
2.57223
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
20.008
Es Sum Ss O
22.182
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.9477
Kappa 2 Am
8.06007
Kappa 3 Am
3.64526
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.848
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.03
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
8.816
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-124.63
Jurs Dpsa 3
76.7384
Jurs Fnsa 1
0.60617
Jurs Fnsa 2
-1.47643
Jurs Fnsa 3
-0.10906
Jurs Fpsa 1
0.39382
Jurs Fpsa 2
0.33631
Jurs Fpsa 3
0.02169
Jurs Pnsa 1
355.771
Jurs Pnsa 2
-866.532
Jurs Pnsa 3
-64.0052
Jurs Ppsa 1
231.141
Jurs Ppsa 3
12.7332
Jurs Wnsa 1
208.806
Jurs Wnsa 2
-508.577
Jurs Wnsa 3
-37.5654
Jurs Wpsa 1
135.659
Jurs Wpsa 3
7.47324
Num Pi Bonds
0
Tcm Name En
Myristica fragrans
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
77.351
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
2
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.112
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
3.841
Admet Ext Ppb
1.60862
Drug Likeness
0.816
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
5
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
26
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.59071
Shadow Xyfrac
0.61828
Shadow Xzfrac
0.6595
Shadow Yzfrac
0.6874
Strain Energy
47.37
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
374.173
Molecular Sasa
586.589
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9941
Shadow Ylength
10.7423
Shadow Zlength
4.99955
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C
Molecular Savol
510.645
Molecule Weight
374.47
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.109808
Admet Solubility
-4.545
Canonical Smiles
CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C
Herb Alias Names
DTXSID101109032rel-(+)-2,6-Dimethoxy-4-[(2R,3R,4S,5S)-tetrahydro-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyl-2-furanyl]phenol
Minimized Energy
16.42
Molecular Weight
374.170
Molecular Volume
311.1
Molecular Weight
374.47
Num Macro Chains
0
Molecular Formula
C21H26O6
Molecular Formula
C21H26O6
Molecular Formula
C21H26O6
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
111.777
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-4.316
Admet Ext Hepatotoxic
-2.03907
Admet Unknown Alog P98
0
Molecular Surface Area
393.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
77.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
9.51087
Fda Maximum Daily Dose (Fdamdd)
0.189
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.514
Admet Ext Ppb Applicability#Mdpvalue
0.976689
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
10.167
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.061895
Quantitative Estimate Of Drug Likeness（Qed）
0.816