ITCMDBv1
IngredientID 28495

Olivil

C20H24O7

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Herb: 12Ingredient: 1Target: 17Links: 29
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28495
Core Entity Id
34858
Source Entity Count
1
Preferred Name
Olivil
Name En
Pubchem Id
102420645
Smiles Canonical
COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)O
Molecular Formula
C20H24O7
Molecular Weight
376.4050
Inchikey
BVHIKUCXNBQDEM-JSNMRZPZSA-N
Inchi
InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O)O
Cas Id
2955-23-9
Ob Score
25.4440
Mol Logp
-0.0312
Num H Donors
4
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
0.2260
Polar Surface Area
108.6100
Molecular Volume
300.4600
Alogp
1.7310

Names

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

Name
(?)-Olivil
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Olivil 4''-O-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Olivil 4''-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Olivil 4'-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Olivir
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Olivir
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Olivir
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-olivir
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-olivir
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-Olivil
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(?)-olivil
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-olivil
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-olivil-4''-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Olivil-4'-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
olivil
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
olivil
Role
preferred
Source
TCMBank
Preferred
Yes
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Olivil
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Olivil
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Olivile
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Olivile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R,5S)-3-(4-hydroxy-3-methoxy-benzyl)-5-(4-hydroxy-3-methoxy-phenyl)-4-methylol-tetrahydrofuran-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R,5S)-5-(4-hydroxy-3-methoxy-phenyl)-3-[(4-hydroxy-3-methoxy-phenyl)methyl]-4-(hydroxymethyl)tetrahydrofuran-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)-3-tetrahydrofuranol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(?)-olivil-4'-o-β-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
2955-23-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2955-23-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Furanmethanol, 2-(4-hydroxy-3-methoxyphenyl)tetrahydro-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (2S,3R,4S)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Furanmethanol, tetrahydro-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Furanmethanol, tetrahydro-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS224555
Role
alias
Source
TCMBank
Preferred
No
Name
Olivil [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Olivil [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
P22CU5PR9T
Role
alias
Source
itcmdb_public
Preferred
No
Name
P22CU5PR9T
Role
alias
Source
HERB_v2
Preferred
No
Name
Vladinol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vladinol C
Role
alias
Source
HERB_v2
Preferred
No
Name
olivil
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(?)-Olivil(-)-Olivil 4''-O-Beta-D-Glucopyranoside(-)-Olivil 4'-O-beta-D-glucopyranoside(-)-Olivir(?)-olivil-4''-o-beta-d-glucopyranosideOlivil-4'-o-beta-d-glucopyranoside杜仲DU ZHONGEucommia(-)-Olivil(-)-Olivile(3S,4R,5S)-3-(4-hydroxy-3-methoxy-benzyl)-5-(4-hydroxy-3-methoxy-phenyl)-4-methylol-tetrahydrofuran-3-ol(3S,4R,5S)-5-(4-hydroxy-3-methoxy-phenyl)-3-[(4-hydroxy-3-methoxy-phenyl)methyl]-4-(hydroxymethyl)tetrahydrofuran-3-ol(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)-3-tetrahydrofuranol(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol(?)-olivil-4'-o-β-d-glucopyranoside2955-23-93-Furanmethanol, 2-(4-hydroxy-3-methoxyphenyl)tetrahydro-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (2S,3R,4S)-3-Furanmethanol, tetrahydro-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4S)-AIDS224555Olivil [MI]P22CU5PR9TVladinol C

Cross References

Trusted external identifiers retained for this final record.

Cas
2955-23-976880-93-8
Herb
HBIN038076HBIN038077HBIN038078HBIN038082HBIN038084HBIN038085HBIN038086
Npass
NPC174249NPC93953
Tcmid
16078160802988331756
Tcmsp
MOL003320MOL003355MOL004367MOL005199
Sym Map
SMIT05411SMIT05438SMIT06991SMIT16994SMIT16996SMIT19934
Pub Chem
102420645129317076445665875273570586733
Tcmbank
TCMBANKIN004984TCMBANKIN022421TCMBANKIN026873TCMBANKIN037274TCMBANKIN037300TCMBANKIN045633TCMBANKIN061623
Etcm Ingredient
(-)-Olivil 4''-O-beta-D-glucopyranoside(-)-Olivirolivil
Itcmdb Generated
ITX-INGREDIENT-0949901AA8D4ITX-INGREDIENT-764BFFDEEC3BITX-INGREDIENT-7863321D01A2ITX-INGREDIENT-7869036553C4ITX-INGREDIENT-928AEE083341ITX-INGREDIENT-EB04BF376323ITX-INGREDIENT-F260570ECBD9ITX-INGREDIENT-F5043F01BB9E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.736
Jx
1.79476
Jy
1.8886
Bic
0.72836
Cic
1.01888
Phi
5.92471
Sic
0.78571
Log D
1.725
Sc 0
27
Sc 1
29
Sc 2
42
Type
Other ingredients
Alog P
1.731
Chi 0
19.6041
Chi 1
12.9124
Chi 2
11.6189
In Ch I
InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m1/s1InChI=1S/C26H34O12/c1-34-18-7-12(3-5-16(18)28)21(30)14-10-36-25(13-4-6-17(29)19(8-13)35-2)15(14)11-37-26-24(33)23(32)22(31)20(9-27)38-26/h3-8,14-15,20-33H,9-11H2,1-2H3/t14-,15+,20-,21+,22-,23+,24-,25-,26-/m1/s1
Mol Wt
376.4050000000001538.5460000000003
Pmi X
134.419155.949
Cas Id
2955-23-9
Energy
58.8270.93
Sc 3 C
12
Sc 3 P
57
Smiles
COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)OCOC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O[C@@]1([H])(Oc2c(OC([H])([H])[H])c([H])c([C@]3([H])[C@@]([H])(C([H])([H])O[H])[C@](C([H])([H])c4c([H])c([H])c(O[H])c(OC([H])([H])[H])c4[H])(O[H])C([H])([H])O3)c([H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[H ])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1[C@@]1([H])(Oc2c([H])c([H])c(C([H])([H])[C@@]3(O[H])C([H])([H])O[C@]([H])(c4c([H])c([H])c(O[H])c(OC([H])([H])[H])c4[H])[C@@]3([H])C([H])([H])O[H])c([H])c2OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H] )[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1
Zagreb
142
37 Flag
37
Chi 3 C
2.23204
Chi 3 P
10.184
Chi V 0
15.2537
Chi V 1
8.59183
Chi V 2
6.73851
C Count
20
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.60941
Mol Log P
-0.031199999999999561.768599999999999
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
97.709
Chi 3 Ch
0
Dipole X
-1.23830.44292
Dipole Y
-2.902410.09415
Dipole Z
1.509831.5116
Iac Mean
1.43459
In Ch Ikey
BVHIKUCXNBQDEM-JSNMRZPZSA-NFVMFBRPENVSJIZ-MSOGUVCCSA-N
Is Chiral
0
Ob Score
25.4447.3757.3751357.375135435
Suppress
0
Tcm Name
杜仲
Admet Bbb
-1.36
Chi V 3 C
1.08563
Chi V 3 P
5.05187
Es Sum D O
0
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
3
Hbd Count
3
Iac Total
73.1645
Jurs Rasa
0.613030.62374
Jurs Rncg
0.13951
Jurs Rncs
4.604055.77001
Jurs Rpcg
0.121190.1213
Jurs Rpcs
0.848870.84964
Jurs Rpsa
0.376250.38696
Jurs Sasa
556.437577.584
Jurs Tasa
347.073354.077
Jurs Tpsa
209.364223.507
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
101.47499.4802
Shadow Xz
59.080560.8756
Shadow Yz
33.163835.7889
Shadow Nu
2.987093.16059
Tcm Name2
DU ZHONG
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/olivil.mol2/TCM_database/2003_3d_all/6481.mol2/TCM_database/2003_3d_all/6483.mol2/TCM_database/2003_3d_all/6484.mol2/TCM_database/2007_3d_all/16088.mol2
Reference
22, 660, 1521
Chi V 3 Ch
0
Dipole Mag
1.956323.30147
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
40.642
Es Sum Ss O
16.066
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.9088
Kappa 2 Am
8.03501
Kappa 3 Am
3.89931
Num Hdonors
47
Num Chains
8
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
9.662
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.081
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
2.906
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-133.176-96.0878
Jurs Dpsa 3
93.185699.0118
Jurs Fnsa 1
0.586340.61528
Jurs Fnsa 2
-1.66344-1.74556
Jurs Fnsa 3
-0.14522-0.1503
Jurs Fpsa 1
0.384710.41365
Jurs Fpsa 2
0.332610.35763
Jurs Fpsa 3
0.021130.02225
Jurs Pnsa 1
326.262355.38
Jurs Pnsa 2
-1008.21-925.599
Jurs Pnsa 3
-80.8005-86.8066
Jurs Ppsa 1
222.204230.174
Jurs Ppsa 3
12.205212.3851
Jurs Wnsa 1
181.544205.262
Jurs Wnsa 2
-515.037-582.324
Jurs Wnsa 3
-44.9604-50.1381
Jurs Wpsa 1
128.078128.342
Jurs Wpsa 3
6.891527.04954
Num Pi Bonds
0
Tcm Name En
Eucommia
Admet Psa 2 D
110.052
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.019
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.126
Es Sum Sss Nh
0
Es Sum Ssss C
-1.3
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
1.731
Admet Ext Ppb
-3.61617
Drug Likeness
0.2260.608
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
127
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.981654.09948
Shadow Xyfrac
0.663990.67165
Shadow Xzfrac
0.62190.63352
Shadow Yzfrac
0.685870.72178
Strain Energy
36.0556.45
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
376.152
Molecular Sasa
577.997
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.845517.4271
Shadow Ylength
8.769248.79234
Shadow Zlength
5.513875.63942
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O)OCOC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@H](CO2)[C@H](C3=CC(=C(C=C3)O)OC)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecular Savol
505.194
Molecule Weight
376.44
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.71052
Admet Solubility
-2.361
Canonical Smiles
COC1=C(C=CC(=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)O)OC)O)COC4C(C(C(C(O4)CO)O)O)O)OCOC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)O
Herb Alias Names
2955-23-9(-)-OlivilOlivil [MI](-)-OlivileP22CU5PR9T(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol3-Furanmethanol, tetrahydro-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4S)-3-Furanmethanol, tetrahydro-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (2S,3R,4S)-(-)-OlivileVladinol C
Minimized Energy
14.4822.77
Molecular Weight
376.150538.210
Molecular Volume
300.46309.72
Molecular Weight
376.4376.4 g/mol538.54
Num Macro Chains
0
Molecular Formula
C20H24O7C26H34O12
Molecular Formula
C20H24O7C26H34O12
Molecular Formula
C20H24O7C26H34O12
Num Rotatable Bonds
69
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
6
Molecular Polar Sasa
176.75
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.789
Admet Ext Hepatotoxic
-5.2666
Admet Unknown Alog P98
0
Molecular Surface Area
384.57
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
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
108.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.305
Admet Ext Ppb Applicability#Md
10.4645
Fda Maximum Daily Dose (Fdamdd)
0.0080.0620.182
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.3578
Admet Ext Ppb Applicability#Mdpvalue
0.750781
Molecular Fractional Polar Surface Area
0.282
Admet Ext Hepatotoxic Applicability#Md
12.1146
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000101
Quantitative Estimate Of Drug Likeness（Qed）
0.2120.608