ITCMDBv1
IngredientID 3173

Isoarundinin ii

C22H22O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3173
Core Entity Id
6714
Source Entity Count
1
Preferred Name
Isoarundinin ii
Name En
Pubchem Id
91542987
Smiles Canonical
COc1cc(O)c(Cc2ccc(O)cc2)c(CCc2cccc(O)c2)c1
Molecular Formula
C22H22O4
Molecular Weight
350.4140
Inchikey
YDUHMWDSDQEXHH-UHFFFAOYSA-N
Inchi
InChI=1S/C22H22O4/c1-26-20-13-17(8-5-15-3-2-4-19(24)11-15)21(22(25)14-20)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3
Isomeric Smiles
COC1=CC(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O
Cas Id
151538-57-7
Ob Score
Mol Logp
4.1880
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.6230
Polar Surface Area
69.9200
Molecular Volume
291.8900
Alogp
5.4930

Names

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

Name
3,3'-Dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3'-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3'-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3'-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoarundinin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoarundinin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoarundinin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pleione yunnanensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
151538-56-6
Role
alias
Source
HERB_v2
Preferred
No
Name
151538-56-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-5-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-5-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761872
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761872
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3966117
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3966117
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0140322
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0140322
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64518
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64518
Role
alias
Source
HERB_v2
Preferred
No
Name
E88887
Role
alias
Source
itcmdb_public
Preferred
No
Name
E88887
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7292
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7292
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8219
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8219
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoarundinin II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoarundinin II
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3,3'-dihydroxy-2-(p-hydroxybenzyl)-5-methoxybibenzyl
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

3,3'-Dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl山慈菇Pleione yunnanensisAsarum sagittarioides151538-56-63-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-5-methoxyphenolAKOS040761872CHEMBL3966117CS-0140322DA-64518E88887FS-7292HY-N82192.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal3,3'-dihydroxy-2-(p-hydroxybenzyl)-5-methoxybibenzyl

Cross References

Trusted external identifiers retained for this final record.

Cas
151538-57-7
Herb
HBIN007170HBIN030451
Npass
NPC215588
Tcmid
5904
Tcm Id
3528
Pub Chem
91542987
Tcmbank
TCMBANKIN001767TCMBANKIN039856TCMBANKIN002932
Etcm Ingredient
3,3'-Dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl
Itcmdb Generated
ITX-INGREDIENT-B1F3BB526BA0ITX-INGREDIENT-4057AD1352B8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.40142
Jx
1.84518
Jy
1.89201
Bic
0.65293
Cic
1.29901
Phi
5.8074
Sic
0.72363
Log D
5.481
Sc 0
26
Sc 1
28
Sc 2
38
Alog P
5.493
Chi 0
18.5183
Chi 1
12.546
Chi 2
11.2236
In Ch I
InChI=1S/C22H22O4/c1-26-20-13-17(8-5-15-3-2-4-19(24)11-15)21(22(25)14-20)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3
Mol Wt
350.414
Pmi X
403.08
Energy
62.15
Sc 3 C
8
Sc 3 P
47
Smiles
c1([H])c([H])c(O[H])c([H])c([H])c1C([H])([H])c2c(C([H])([H])C([H])([H])c3c([H])c([H])c([H])c(O[H])c3[H])c([H])c(OC([H])([H])[H])c([H])c2O[H]
Zagreb
132
37 Flag
37
Chi 3 C
1.72817
Chi 3 P
8.98658
Chi V 0
14.6447
Chi V 1
8.49484
Chi V 2
6.29732
C Count
22
Kappa 1
20.727
Kappa 2
9.97229
Kappa 3
5.99728
Mol Log P
4.188000000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
101.678
Chi 3 Ch
0
Dipole X
2.73946
Dipole Y
2.1063
Dipole Z
0.06976
Iac Mean
1.33048
In Ch Ikey
YDUHMWDSDQEXHH-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山慈菇
Chi V 3 C
0.70781
Chi V 3 P
4.43879
Es Sum D O
0
Es Sum T N
0
E Adj Equ
360.025
E Adj Mag
474.842
Hba Count
1
Hbd Count
3
Iac Total
63.8632
Jurs Rasa
0.69175
Jurs Rncg
0.18041
Jurs Rncs
9.08531
Jurs Rpcg
0.22816
Jurs Rpcs
1.59809
Jurs Rpsa
0.30824
Jurs Sasa
548.514
Jurs Tasa
379.438
Jurs Tpsa
169.077
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
102.31
Shadow Xz
41.7596
Shadow Yz
38.9927
Shadow Nu
2.59877
Tcm Name2
Pleione yunnanensis
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Pleione yunnanensis/Structure/3,3'-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl.mol2
Reference
5022
Chi V 3 Ch
0
Dipole Mag
3.4563
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
29.565
Es Sum Ss O
5.294
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.2958
Kappa 2 Am
8.25282
Kappa 3 Am
4.78531
Num Hdonors
3
Num Chains
6
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
17.729
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.156
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
1.576
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-338.387
Jurs Dpsa 3
74.8085
Jurs Fnsa 1
0.80845
Jurs Fnsa 2
-1.61718
Jurs Fnsa 3
-0.12798
Jurs Fpsa 1
0.19154
Jurs Fpsa 2
0.06523
Jurs Fpsa 3
0.0084
Jurs Pnsa 1
443.45
Jurs Pnsa 2
-887.041
Jurs Pnsa 3
-70.1984
Jurs Ppsa 1
105.064
Jurs Ppsa 3
4.61011
Jurs Wnsa 1
243.239
Jurs Wnsa 2
-486.555
Jurs Wnsa 3
-38.5048
Jurs Wpsa 1
57.629
Jurs Wpsa 3
2.52871
Num Pi Bonds
0
Tcm Name En
Asarum sagittarioides
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
71.376
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.01
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
5.493
Admet Ext Ppb
0.119469
Drug Likeness
0.623
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
1
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
18
Organic Count
26
Rad Of Gyration
3.24126
Shadow Xyfrac
0.68386
Shadow Xzfrac
0.68952
Shadow Yzfrac
0.67733
Strain Energy
60.62
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
350.152
Molecular Sasa
584.319
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5455
Shadow Ylength
11.9251
Shadow Zlength
4.82747
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O
Molecular Savol
514.474
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
1.09883
Admet Solubility
-4.947
Canonical Smiles
COC1=CC(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O
Herb Alias Names
Isoarundinin II151538-56-6CHEMBL3966117HY-N82193-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-5-methoxyphenolAKOS040761872FS-7292DA-64518CS-0140322E88887
Minimized Energy
1.53
Molecular Weight
350.150
Molecular Volume
291.89
Molecular Weight
350.408350.41
Num Macro Chains
0
Molecular Formula
C22H22O4
Molecular Formula
C22H22O4
Molecular Formula
C22H22O4
Num Rotatable Bonds
6
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
129.187
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.698
Admet Ext Hepatotoxic
-0.729662
Admet Unknown Alog P98
0
Molecular Surface Area
360.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
69.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.221
Admet Ext Ppb Applicability#Md
9.93766
Fda Maximum Daily Dose (Fdamdd)
0.829
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7723
Admet Ext Ppb Applicability#Mdpvalue
0.918379
Molecular Fractional Polar Surface Area
0.194
Admet Ext Hepatotoxic Applicability#Md
11.2097
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.03348
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003114
Quantitative Estimate Of Drug Likeness（Qed）
0.623