ITCMDBv1
IngredientID 37180

Zeylenol

C21H20O7

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Herb: 4Ingredient: 1Target: 9Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37180
Core Entity Id
44530
Source Entity Count
1
Preferred Name
Zeylenol
Name En
Pubchem Id
10883503
Smiles Canonical
C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O
Molecular Formula
C21H20O7
Molecular Weight
384.3840
Inchikey
AWCUZBLYCWUTRL-DCXXXQMHSA-N
Inchi
InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2
Isomeric Smiles
C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O
Cas Id
78804-17-8
Ob Score
79.5848
Mol Logp
1.0917
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.5220
Polar Surface Area
113.2900
Molecular Volume
290.5200
Alogp
1.8280

Names

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

Name
(+)-Zeylenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Zeylenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-zeylenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-zeylenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uvaribonol D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uvaribonol D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uvaribonol d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uvaribonol d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uvarigranol G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uvarigranol g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uvarigranol g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zeylenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zeylenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
光叶紫玉盘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
大花紫玉盘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
瘤果紫玉盘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
荜澄茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI CHENG QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DA HUA ZI YU PAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GUANG YE ZI YU PAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
LIU GUO ZI YU PAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cubeba Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
GIabrousIeaf Uvaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Kweichou Uvaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Largeflower Uvaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-zeylenol
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Zeylenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
78804-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
78804-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032947822
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032947822
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172914
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172914
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4469789
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4469789
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70451085
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70451085
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00347554-03!(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00347554-03!(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00097015
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00097015
Role
alias
Source
HERB_v2
Preferred
No
Name
UVM7L54PBC
Role
alias
Source
HERB_v2
Preferred
No
Name
UVM7L54PBC
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uvaribonol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uvaribonol B
Role
alias
Source
HERB_v2
Preferred
No
Name
ZEYLENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
[5-(BENZOYLOXY)-1,2,6-TRIHYDROXYCYCLOHEX-3-EN-1-YL]METHYL BENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
uvaribonol d
Role
alias
Source
TCMBank
Preferred
No
Name
uvarigranol g
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-ZeylenolUvaribonol DUvarigranol G光叶紫玉盘大花紫玉盘瘤果紫玉盘荜澄茄BI CHENG QIEDA HUA ZI YU PANGUANG YE ZI YU PANLIU GUO ZI YU PANCubeba PepperGIabrousIeaf UvariaKweichou UvariaLargeflower Uvaria((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate(-)-Zeylenol(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate78804-17-8AKOS032947822CHEBI:172914CHEMBL4469789DTXSID70451085NCGC00347554-03!(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoateNS00097015UVM7L54PBCUvaribonol B[5-(BENZOYLOXY)-1,2,6-TRIHYDROXYCYCLOHEX-3-EN-1-YL]METHYL BENZOATE

Cross References

Trusted external identifiers retained for this final record.

Cas
78804-17-8
Herb
HBIN047663HBIN047670HBIN048891HBIN048892
Npass
NPC21455NPC215257
Tcmid
22277222832297222973
Tcmsp
MOL013200
Sym Map
SMIT13886SMIT19644
Pub Chem
108835031099261914283260
Tcmbank
TCMBANKIN039761TCMBANKIN041348TCMBANKIN050504TCMBANKIN051567TCMBANKIN058294
Etcm Ingredient
(+)-ZeylenolUvaribonol D
Itcmdb Generated
ITX-INGREDIENT-5A2CD40D462BITX-INGREDIENT-5C5CB017A435ITX-INGREDIENT-9D20034DD5F7ITX-INGREDIENT-E7B707FEDFC6ITX-INGREDIENT-F176DBB11767

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.46771
Jx
1.62288
Jy
1.71314
Bic
0.65609
Cic
1.33963
Phi
6.13006
Sic
0.72133
Log D
1.828
Sc 0
28
Sc 1
30
Sc 2
42
Type
Other ingredients
Alog P
1.828
Chi 0
20.1481
Chi 1
13.4145
Chi 2
12.0581
In Ch I
InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17-,18+,21-/m1/s1
Mol Wt
384.3840000000001
Pmi X
220.26
Energy
39.73
Sc 3 C
11
Sc 3 P
55
Smiles
C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)Oc1([H])c([H])c([H])c([H])c(C(=O)O[C@@]2([H])C([H])=C([H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])OC(=O)c3c([H])c([H])c([H])c([H])c3[H])[C@]2([H])O[H])c1[H]
Zagreb
144
Chi 3 C
2.03496
Chi 3 P
10.5656
Chi V 0
14.842
Chi V 1
8.66648
Chi V 2
6.44391
Kappa 1
22.68
Kappa 2
10.3469
Kappa 3
5.58677
Mol Log P
1.0917
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
98.998
Chi 3 Ch
0
Dipole X
1.73021
Dipole Y
-0.45178
Dipole Z
-1.92449
Iac Mean
1.45311
In Ch Ikey
AWCUZBLYCWUTRL-DCXXXQMHSA-NAWCUZBLYCWUTRL-OEMYIYORSA-NAWCUZBLYCWUTRL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
79.58477679.5847763279.585
Suppress
0
Tcm Name
光叶紫玉盘大花紫玉盘瘤果紫玉盘荜澄茄
Chi V 3 C
0.85259
Chi V 3 P
4.51519
Es Sum D O
24.292
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
4
Hbd Count
2
Iac Total
69.7495
Jurs Rasa
0.71707
Jurs Rncg
0.13067
Jurs Rncs
2.35225
Jurs Rpcg
0.23348
Jurs Rpcs
1.24065
Jurs Rpsa
0.28292
Jurs Sasa
575.628
Jurs Tasa
412.768
Jurs Tpsa
162.86
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
101.031
Shadow Xz
65.8156
Shadow Yz
37.9743
Shadow Nu
3.27308
Tcm Name2
BI CHENG QIEDA HUA ZI YU PANGUANG YE ZI YU PANLIU GUO ZI YU PAN
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/8774.mol2/TCM_database/2007_3d_all/22299.mol2/TCM_database/2007_3d_all/22988.mol2/TCM_database/2007_3d_all/22989.mol2
Reference
1521, 44814064481660
Chi V 3 Ch
0
Dipole Mag
2.62704
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
31.368
Es Sum Ss O
10.303
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.0646
Kappa 2 Am
8.55448
Kappa 3 Am
4.4342
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
16.245
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.529
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.467
Es Sum Dss C
-1.422
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-462.594
Jurs Dpsa 3
79.1009
Jurs Fnsa 1
0.90181
Jurs Fnsa 2
-2.66931
Jurs Fnsa 3
-0.12378
Jurs Fpsa 1
0.09818
Jurs Fpsa 2
0.12334
Jurs Fpsa 3
0.01364
Jurs Pnsa 1
519.111
Jurs Pnsa 2
-1536.53
Jurs Pnsa 3
-71.2487
Jurs Ppsa 1
56.5171
Jurs Ppsa 3
7.85214
Jurs Wnsa 1
298.815
Jurs Wnsa 2
-884.468
Jurs Wnsa 3
-41.0128
Jurs Wpsa 1
32.5329
Jurs Wpsa 3
4.51991
Num Pi Bonds
0
Tcm Name En
Cubeba PepperGIabrousIeaf Uvaria Kweichou UvariaLargeflower Uvaria
Admet Psa 2 D
114.908
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.688
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.447
Es Sum Sss Nh
0
Es Sum Ssss C
-2.236
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
1.828
Admet Ext Ppb
-0.356494
Drug Likeness
0.522
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
0
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
7
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
18
Organic Count
28
Rad Of Gyration
4.72852
Shadow Xyfrac
0.55912
Shadow Xzfrac
0.65502
Shadow Yzfrac
0.68785
Strain Energy
35.87
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
384.121
Molecular Sasa
577.34
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1349
Shadow Ylength
9.964
Shadow Zlength
5.5406
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)OC1=CC=C(C=C1)C(=O)OC[C@]2([C@@H](C=C[C@H]([C@@H]2O)OC(=O)C3=CC=CC=C3)O)OC1=CC=C(C=C1)C(=O)OC[C@]2([C@H](C=C[C@H]([C@@H]2O)OC(=O)C3=CC=CC=C3)O)O
Molecular Savol
511.69
Molecule Weight
384.41
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.60351
Admet Solubility
-2.397
Canonical Smiles
C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O
Herb Alias Names
ZEYLENOL78804-17-8(-)-Zeylenol((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate[(1R,2S,5R,6S)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclo-hex-3-en-1-yl)methyl benzoateZeylenol, (-)-UVM7L54PBCCHEMBL4469789DTXSID70451085
Minimized Energy
3.86
Molecular Weight
384.120
Molecular Volume
290.52
Molecular Weight
384.379384.38384.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H20O7
Molecular Formula
C21H20O7
Molecular Formula
C21H20O7
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
188.896
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.05
Admet Ext Hepatotoxic
-8.29431
Admet Unknown Alog P98
0
Molecular Surface Area
374.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
113.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.327
Admet Ext Ppb Applicability#Md
12.1822
Fda Maximum Daily Dose (Fdamdd)
0.0030.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3773
Admet Ext Ppb Applicability#Mdpvalue
0.06186
Molecular Fractional Polar Surface Area
0.302
Admet Ext Hepatotoxic Applicability#Md
12.172
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001284
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.9e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.522