ITCMDBv1
IngredientID 3550

Isoarundinin i

C22H22O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3550
Core Entity Id
7132
Source Entity Count
1
Preferred Name
Isoarundinin i
Name En
Pubchem Id
11187204
Smiles Canonical
COc1cc(O)cc(CCc2cccc(O)c2)c1Cc1ccc(O)cc1
Molecular Formula
C22H22O4
Molecular Weight
350.4140
Inchikey
GSRRYHALFWAEMW-UHFFFAOYSA-N
Inchi
InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)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(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)O
Cas Id
151538-56-6
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
280.2300
Alogp
5.4930

Names

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

Name
3',5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3',5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3',5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoarundinin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoarundinin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoarundinin i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pleione bulbocodioides
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
151538-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
151538-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5-DIHYDROXY-2-(4-HYDROXYBENZYL)3-METHOXYBIBENZYL
Role
alias
Source
HERB_v2
Preferred
No
Name
3',5-DIHYDROXY-2-(4-HYDROXYBENZYL)3-METHOXYBIBENZYL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(4-Hydroxybenzyl)-3-(3-hydroxyphenethyl)-5-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(4-Hydroxybenzyl)-3-(3-hydroxyphenethyl)-5-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50160801
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50160801
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL182906
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL182906
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0996793
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0996793
Role
alias
Source
HERB_v2
Preferred
No
Name
D85195
Role
alias
Source
itcmdb_public
Preferred
No
Name
D85195
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12570
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12570
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoarundinin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoarundinin I
Role
alias
Source
itcmdb_public
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',5-dihy-droxy-2-(4-hydroxybenzyl)-3-methoxybibenzyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3',5-dihydroxy-2-(4-hydroxybenzyl)-3-methoxybibenzyl
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

3',5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl山慈菇Pleione bulbocodioidesAsarum sagittarioides151538-57-73',5-DIHYDROXY-2-(4-HYDROXYBENZYL)3-METHOXYBIBENZYL4-(4-Hydroxybenzyl)-3-(3-hydroxyphenethyl)-5-methoxyphenolBDBM50160801CHEMBL182906CS-0996793D85195HY-N125702.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal3',5-dihy-droxy-2-(4-hydroxybenzyl)-3-methoxybibenzyl3',5-dihydroxy-2-(4-hydroxybenzyl)-3-methoxybibenzyl

Cross References

Trusted external identifiers retained for this final record.

Cas
151538-56-6
Herb
HBIN007613HBIN030450
Npass
NPC113495
Tcmid
41656
Tcm Id
3529
Pub Chem
11187204
Tcmbank
TCMBANKIN017164TCMBANKIN043069TCMBANKIN019196
Etcm Ingredient
3',5-dihydroxy-2-(4-hydroxybenzyl)-3-methoxybibenzyl
Itcmdb Generated
ITX-INGREDIENT-3BD6B3E03BD7ITX-INGREDIENT-3FD3FAB6E2B8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.3245
Jx
1.85747
Jy
1.90522
Bic
0.63816
Cic
1.37593
Phi
5.8074
Sic
0.70727
Log D
5.441
Sc 0
26
Sc 1
28
Sc 2
38
Alog P
5.493
Chi 0
18.5183
Chi 1
12.546
Chi 2
11.2456
In Ch I
InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)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
277.765
Energy
55.03
Sc 3 C
8
Sc 3 P
47
Smiles
c1([H])c([H])c(O[H])c([H])c(C([H])([H])C([H])([H])c2c(C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c(OC([H])([H])[H])c([H])c(O[H])c2[H])c1[H]
Zagreb
132
37 Flag
37
Chi 3 C
1.74368
Chi 3 P
8.87724
Chi V 0
14.6447
Chi V 1
8.49484
Chi V 2
6.29883
C Count
22
Kappa 1
20.727
Kappa 2
9.97229
Kappa 3
5.99728
Mol Log P
4.188000000000005
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
-1.40752
Dipole Y
1.99205
Dipole Z
-0.00858
Iac Mean
1.33048
In Ch Ikey
GSRRYHALFWAEMW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山慈菇
Chi V 3 C
0.70868
Chi V 3 P
4.41687
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
0.71727
Jurs Rncg
0.18041
Jurs Rncs
9.51084
Jurs Rpcg
0.23772
Jurs Rpcs
1.66505
Jurs Rpsa
0.28272
Jurs Sasa
573.78
Jurs Tasa
411.561
Jurs Tpsa
162.219
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
104.69
Shadow Xz
50.4902
Shadow Yz
31.6122
Shadow Nu
5.03638
Tcm Name2
Pleione bulbocodioides
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 bulbocodioides/Structure/3',5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl.mol2
Chi V 3 Ch
0
Dipole Mag
2.43914
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
29.137
Es Sum Ss O
5.484
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
17.653
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.379
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
1.591
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-361.237
Jurs Dpsa 3
74.5369
Jurs Fnsa 1
0.81478
Jurs Fnsa 2
-1.62984
Jurs Fnsa 3
-0.1218
Jurs Fpsa 1
0.18521
Jurs Fpsa 2
0.06308
Jurs Fpsa 3
0.00811
Jurs Pnsa 1
467.508
Jurs Pnsa 2
-935.165
Jurs Pnsa 3
-69.8809
Jurs Ppsa 1
106.272
Jurs Ppsa 3
4.6559
Jurs Wnsa 1
268.247
Jurs Wnsa 2
-536.579
Jurs Wnsa 3
-40.0963
Jurs Wpsa 1
60.9765
Jurs Wpsa 3
2.67146
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
2.087
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
-1.11217
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
4.33849
Shadow Xyfrac
0.53129
Shadow Xzfrac
0.82828
Shadow Yzfrac
0.80799
Strain Energy
50.53
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
17.5216
Shadow Ylength
11.2458
Shadow Zlength
3.479
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)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
1.14106
Admet Solubility
-4.974
Canonical Smiles
COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)O
Herb Alias Names
Isoarundinin I151538-57-7CHEMBL1829063',5-DIHYDROXY-2-(4-HYDROXYBENZYL)3-METHOXYBIBENZYLBDBM50160801HY-N12570CS-0996793D851954-(4-Hydroxybenzyl)-3-(3-hydroxyphenethyl)-5-methoxyphenol
Minimized Energy
4.5
Molecular Weight
350.150
Molecular Volume
280.23
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
-5.764
Admet Ext Hepatotoxic
-1.02212
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)
0.797
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9074
Admet Ext Ppb Applicability#Mdpvalue
0.918379
Molecular Fractional Polar Surface Area
0.194
Admet Ext Hepatotoxic Applicability#Md
10.0624
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000379
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.078535
Quantitative Estimate Of Drug Likeness（Qed）
0.623