ITCMDBv1
IngredientID 2544

(±)-lyoniresinol

C22H28O8

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2544
Core Entity Id
6015
Source Entity Count
1
Preferred Name
(±)-lyoniresinol
Name En
Pubchem Id
11711453
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)CO
Molecular Formula
C22H28O8
Molecular Weight
420.4580
Inchikey
ZDVZKBOFCHOPLM-QWQRMKEZSA-N
Inchi
InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14+,18-/m1/s1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO
Cas Id
14464-90-5
Ob Score
4.8676
Mol Logp
2.0372
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
7
Drug Likeness
0.5380
Polar Surface Area
117.8400
Molecular Volume
344.7100
Alogp
2.2640

Names

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

Name
(+)-Lyoniresinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4S)-4-(4-Hydroxy-3,5-Dimethoxy-Phenyl)-5,7-Dimethoxy-2,3-Dimethylol-Tetralin-6-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Lyoniresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Lyoniresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R, 3R, 4S)-4-(4-hydroxy-3, 5-dimethoxy-phenyl)-5, 7-dimethoxy-2, 3-dimethylol-tetralin-6-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S)-4-(4-Hydroxy-3,5-Dimethoxy-Phenyl)-5,7-Dimethoxy-2,3-Dimethylol-Tetralin-6-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2r,3r,4s)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-5,7-dimethoxy-2,3-dimethylol-tetralin-6-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3r,4s)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-5,7-dimethoxy-2,3-dimethylol-tetralin-6-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(±)-lyoniresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(±)-lyoniresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(±)-lyoniresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
索拉姆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUO LA MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prinos-like Salacia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-lyoniresinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-lyoniresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-1alpha-(3,5-Dimethoxy-4-hydroxyphenyl)-6,8-dimethoxy-7-hydroxy-1,2,3,4-tetrahydronaphthalene-2beta,3alpha-
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-1alpha-(3,5-Dimethoxy-4-hydroxyphenyl)-6,8-dimethoxy-7-hydroxy-1,2,3,4-tetrahydronaphthalene-2beta,3alpha-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,3R)-1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-2,3-naphthalenedimethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3R)-1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-2,3-naphthalenedimethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R, 3R, 4S)-4-(4-hydroxy-3, 5-dimethoxy-phenyl)-2, 3-bis(hydroxymethyl)-5, 7-dimethoxy-tetralin-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R, 3R, 4S)-4-(4-hydroxy-3, 5-dimethoxyphenyl)-2, 3-bis(hydroxymethyl)-5, 7-dimethoxy-6-tetralinol
Role
alias
Source
TCMBank
Preferred
No
Name
(6R, 7R, 8S)-8-(4-hydroxy-3, 5-dimethoxy-phenyl)-6, 7-bis(hydroxymethyl)-1, 3-dimethoxy-5, 6, 7, 8-tetrahydronaphthalen-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
14464-90-5
Role
alias
Source
HERB_v2
Preferred
No
Name
14464-90-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-, (1S,2R,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-, (1S,2R,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50242208
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242208
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68168
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68168
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL455365
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL455365
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3349
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3349
Role
alias
Source
itcmdb_public
Preferred
No
Name
lyoniresinol
Role
alias
Source
TCMBank
Preferred
No
Name
(7'S,8R,8'R)-lyoniresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Lyoniresinol(2R,3R,4S)-4-(4-Hydroxy-3,5-Dimethoxy-Phenyl)-5,7-Dimethoxy-2,3-Dimethylol-Tetralin-6-Ol(2R, 3R, 4S)-4-(4-hydroxy-3, 5-dimethoxy-phenyl)-5, 7-dimethoxy-2, 3-dimethylol-tetralin-6-ol索拉姆SUO LA MUPrinos-like Salacia(1S)-1alpha-(3,5-Dimethoxy-4-hydroxyphenyl)-6,8-dimethoxy-7-hydroxy-1,2,3,4-tetrahydronaphthalene-2beta,3alpha-(1S,2R,3R)-1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-2,3-naphthalenedimethanol(2R, 3R, 4S)-4-(4-hydroxy-3, 5-dimethoxy-phenyl)-2, 3-bis(hydroxymethyl)-5, 7-dimethoxy-tetralin-6-ol(2R, 3R, 4S)-4-(4-hydroxy-3, 5-dimethoxyphenyl)-2, 3-bis(hydroxymethyl)-5, 7-dimethoxy-6-tetralinol(6R, 7R, 8S)-8-(4-hydroxy-3, 5-dimethoxy-phenyl)-6, 7-bis(hydroxymethyl)-1, 3-dimethoxy-5, 6, 7, 8-tetrahydronaphthalen-2-ol(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol14464-90-52,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-, (1S,2R,3R)-BDBM50242208CHEBI:68168CHEMBL455365HY-N3349lyoniresinol(7'S,8R,8'R)-lyoniresinol檀香TAN XIANG5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
14464-90-5
Herb
HBIN006427HBIN034020HBIN034021HBIN034022
Npass
NPC230124
Tcmid
1324232540
Tcmsp
MOL002635MOL006364
Sym Map
SMIT04844SMIT08003SMIT19635
Pub Chem
11711453149484272
Tcmbank
TCMBANKIN011845TCMBANKIN024050TCMBANKIN061755TCMBANKIN057644
Etcm Ingredient
(+)-Lyoniresinol(-)-lyoniresinol(±)-lyoniresinollyoniresinol
Itcmdb Generated
ITX-INGREDIENT-5F3CE14C44CDITX-INGREDIENT-7FF86AC1F3BAITX-INGREDIENT-82A801948EEFITX-INGREDIENT-9E92E0F517ABITX-INGREDIENT-A9099AB1C6A9ITX-INGREDIENT-EB4FE83B66ECITX-INGREDIENT-BC5765E64D36

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.49806
Jx
2.24992
Jy
2.36822
Bic
0.66656
Cic
1.40882
Phi
7.22318
Sic
0.71288
Log D
2.236
Sc 0
30
Sc 1
32
Sc 2
46
Type
Other ingredients
Alog P
2.264
Chi 0
21.9993
Chi 1
14.4461
Chi 2
12.1534
In Ch I
InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14+,18-/m1/s1InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1
Mol Wt
420.4580000000002
Pmi X
454.38
Cas Id
14464-90-5
Energy
77.91
Sc 3 C
12
Sc 3 P
68
Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)CO
Zagreb
156
37 Flag
37
Chi 3 C
1.87928
Chi 3 P
11.4957
Chi V 0
17.5073
Chi V 1
9.58352
Chi V 2
7.27839
C Count
22
Kappa 1
24.6387
Kappa 2
10.7448
Kappa 3
4.57785
Mol Log P
2.0372
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
110.225
Chi 3 Ch
0
Dipole X
3.78591
Dipole Y
4.5368
Dipole Z
0.01366
Iac Mean
1.43188
In Ch Ikey
ZDVZKBOFCHOPLM-QWQRMKEZSA-NZDVZKBOFCHOPLM-SUNYJGFJSA-N
Is Chiral
0
Ob Score
4.8676349424.8676354.868
Suppress
0
Tcm Name
索拉姆
Chi V 3 C
0.99614
Chi V 3 P
5.90174
Es Sum D O
0
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
4
Hbd Count
4
Iac Total
83.0495
Jurs Rasa
0.68346
Jurs Rncg
0.12882
Jurs Rncs
4.19607
Jurs Rpcg
0.13546
Jurs Rpcs
0.98152
Jurs Rpsa
0.31653
Jurs Sasa
586.269
Jurs Tasa
400.692
Jurs Tpsa
185.577
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
116.65
Shadow Xz
50.4813
Shadow Yz
47.7257
Shadow Nu
2.72281
Tcm Name2
SUO LA MU
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2007_3d_all/13249.mol2
Reference
4378
Chi V 3 Ch
0
Dipole Mag
5.90897
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
41.27
Es Sum Ss O
21.447
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.7974
Kappa 2 Am
9.50528
Kappa 3 Am
3.92012
Num Hdonors
4
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.051
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.873
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
5.779
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
47.4956
Jurs Dpsa 3
86.6191
Jurs Fnsa 1
0.45949
Jurs Fnsa 2
-1.4124
Jurs Fnsa 3
-0.11953
Jurs Fpsa 1
0.5405
Jurs Fpsa 2
0.52963
Jurs Fpsa 3
0.02822
Jurs Pnsa 1
269.387
Jurs Pnsa 2
-828.042
Jurs Pnsa 3
-70.0711
Jurs Ppsa 1
316.882
Jurs Ppsa 3
16.548
Jurs Wnsa 1
157.933
Jurs Wnsa 2
-485.456
Jurs Wnsa 3
-41.0805
Jurs Wpsa 1
185.778
Jurs Wpsa 3
9.7016
Num Pi Bonds
0
Tcm Name En
Prinos-like Salacia
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
118.982
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.155
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.078
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
2.264
Admet Ext Ppb
2.31433
Drug Likeness
0.538
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
4
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
8
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
3.22289
Shadow Xyfrac
0.60851
Shadow Xzfrac
0.64114
Shadow Yzfrac
0.67789
Strain Energy
56.41
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
420.178
Molecular Sasa
640.332
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6419
Shadow Ylength
13.0922
Shadow Zlength
5.37748
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)COCOC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO
Molecular Savol
557.884
Molecule Weight
420.5
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.81806
Admet Solubility
-3.231
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)CO
Herb Alias Names
(+)-lyoniresinol14464-90-5CHEBI:68168(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-olCHEMBL455365(1S)-1alpha-(3,5-Dimethoxy-4-hydroxyphenyl)-6,8-dimethoxy-7-hydroxy-1,2,3,4-tetrahydronaphthalene-2beta,3alpha-2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-, (1S,2R,3R)-(1S,2R,3R)-1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-2,3-naphthalenedimethanol(+)-LyoniresinolLyoniresinol, (+)-HY-N3349BDBM50242208
Minimized Energy
21.5
Molecular Weight
420.180
Molecular Volume
344.71
Molecular Weight
420.45
Num Macro Chains
0
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
182.78
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.117
Admet Ext Hepatotoxic
1.3219
Admet Unknown Alog P98
0
Molecular Surface Area
436.6
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
8
Molecular Polar Surface Area
117.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.285
Admet Ext Ppb Applicability#Md
10.9421
Fda Maximum Daily Dose (Fdamdd)
0.0860.2990.5570.683
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1446
Admet Ext Ppb Applicability#Mdpvalue
0.517022
Molecular Fractional Polar Surface Area
0.269
Admet Ext Hepatotoxic Applicability#Md
9.91167
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000018
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.108466
Quantitative Estimate Of Drug Likeness（Qed）
0.538