ITCMDBv1
IngredientID 36375

Vernodanol

C20H24O8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36375
Core Entity Id
43626
Source Entity Count
1
Preferred Name
Vernodanol
Name En
Pubchem Id
442318
Smiles Canonical
COC(=O)C(=C)C1C(CC2(COC(=O)C(=C)C2C1O)C=C)OC(=O)C(=C)CO
Molecular Formula
C20H24O8
Molecular Weight
392.4040
Inchikey
FZALQGCQQJLGKE-BBNZOYGDSA-N
Inchi
InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1
Isomeric Smiles
COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO
Cas Id
Ob Score
Mol Logp
0.4583
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.2900
Polar Surface Area
119.3600
Molecular Volume
310.7500
Alogp
0.8920

Names

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

Name
Vernodalol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vernodalol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vernodalol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vernodanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vernodanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vernodanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vernodanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
驱虫斑鸠菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QU CHONG BAN JIU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Worm-kil led Bitterleaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
65388-17-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
65388-17-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CLB
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CLB
Role
alias
Source
HERB_v2
Preferred
No
Name
C09577
Role
alias
Source
HERB_v2
Preferred
No
Name
C09577
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9960
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9960
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331796
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331796
Role
alias
Source
HERB_v2
Preferred
No
Name
Vernodalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vernodalol
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4aR,5R,6S,7S,8aR)-5-hydroxy-6-(1-methoxycarbonylvinyl)-4-methylene-3-oxo-8a-vinyl-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4aR,5R,6S,7S,8aR)-5-hydroxy-6-(1-methoxycarbonylvinyl)-4-methylene-3-oxo-8a-vinyl-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
vernodanol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Vernodalol驱虫斑鸠菊QU CHONG BAN JIU JUWorm-kil led Bitterleaf65388-17-2AC1L9CLBC09577CHEBI:9960DTXSID10331796[(4aR,5R,6S,7S,8aR)-5-hydroxy-6-(1-methoxycarbonylvinyl)-4-methylene-3-oxo-8a-vinyl-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047839HBIN047840
Npass
NPC111292NPC184853
Tcmid
2239032195
Pub Chem
442318
Tcmbank
TCMBANKIN014596TCMBANKIN041692TCMBANKIN061389
Etcm Ingredient
Vernodanol
Itcmdb Generated
ITX-INGREDIENT-2FEF53B64A8FITX-INGREDIENT-82D699E3C4C7ITX-INGREDIENT-94BDEA250C76

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.61057
Jx
2.3953
Jy
2.53361
Bic
0.69838
Cic
1.19677
Phi
6.63459
Sic
0.75105
Log D
0.892
Sc 0
28
Sc 1
29
Sc 2
43
Alog P
0.892
Chi 0
21.2233
Chi 1
13.1283
Chi 2
11.8606
In Ch I
InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1
Mol Wt
392.4040000000002
Pmi X
277.474
Energy
33.13
Sc 3 C
14
Sc 3 P
60
Smiles
COC(=O)C(=C)C1C(CC2(COC(=O)C(=C)C2C1O)C=C)OC(=O)C(=C)COO1C([H])([H])[C@@](C([H])=C([H])[H])(C([H])([H])[C@]([H])(OC(=O)C(C([H])([H])O[H])=C([H])[H])[C@@]([H])(C(=C([H])[H])C(OC([H])([H])[H])=O)[C@@]2(O[H])[H])[C@]2([H])C(=C([H])[H])C1=O
Zagreb
144
Chi 3 C
2.50395
Chi 3 P
10.798
Chi V 0
15.6804
Chi V 1
8.57431
Chi V 2
6.95907
Kappa 1
24.2711
Kappa 2
9.87128
Kappa 3
4.69444
Mol Log P
0.4582999999999995
Sc 3 Ch
0
Alog P Mr
97.728
Chi 3 Ch
0
Dipole X
0.89451
Dipole Y
1.25932
Dipole Z
1.98317
Iac Mean
1.46048
In Ch Ikey
FZALQGCQQJLGKE-BBNZOYGDSA-N
Is Chiral
0
Tcm Name
驱虫斑鸠菊
Chi V 3 C
1.34035
Chi V 3 P
5.41463
Es Sum D O
36.256
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
6
Hbd Count
2
Iac Total
75.9452
Jurs Rasa
0.62736
Jurs Rncg
0.13207
Jurs Rncs
3.25478
Jurs Rpcg
0.20917
Jurs Rpcs
0.55572
Jurs Rpsa
0.37263
Jurs Sasa
565.16
Jurs Tasa
354.56
Jurs Tpsa
210.6
Num Atoms
28
Num Bonds
29
Num Rings
2
Shadow Xy
98.8665
Shadow Xz
60.5919
Shadow Yz
44.0369
Shadow Nu
2.35063
Tcm Name2
QU CHONG BAN JIU JU
V Adj Equ
298.392
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/8835.mol2/TCM_database/2007_3d_all/22406.mol2
Reference
658658, 1521, 5359
Chi V 3 Ch
0
Dipole Mag
2.51376
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
20.203
Es Sum Ss O
15.28
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.0633
Kappa 2 Am
8.41982
Kappa 3 Am
3.85493
Num Hdonors
2
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
14.607
Es Sum Dds N
0
Es Sum Ds Ch
1.525
Es Sum Dss C
-2.607
Es Sum S Ch3
1.155
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.236
Jurs Dpsa 3
93.8789
Jurs Fnsa 1
0.70811
Jurs Fnsa 2
-2.10004
Jurs Fnsa 3
-0.14312
Jurs Fpsa 1
0.29188
Jurs Fpsa 2
0.40549
Jurs Fpsa 3
0.02299
Jurs Pnsa 1
400.198
Jurs Pnsa 2
-1186.85
Jurs Pnsa 3
-80.8812
Jurs Ppsa 1
164.962
Jurs Ppsa 3
12.9977
Jurs Wnsa 1
226.176
Jurs Wnsa 2
-670.763
Jurs Wnsa 3
-45.7109
Jurs Wpsa 1
93.2302
Jurs Wpsa 3
7.34576
Num Pi Bonds
0
Tcm Name En
Worm-kil led Bitterleaf Worm-killed Bitterleaf
Admet Psa 2 D
120.323
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
2
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.627
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.258
Es Sum Sss Nh
0
Es Sum Ssss C
-0.956
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
2
Admet Alog P98
0.893
Admet Ext Ppb
0.46034
Drug Likeness
0.29
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
4
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
6
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
8
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
28
Rad Of Gyration
3.3288
Shadow Xyfrac
0.65043
Shadow Xzfrac
0.66807
Shadow Yzfrac
0.68101
Strain Energy
30.7
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
392.147
Molecular Sasa
574.817
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6012
Shadow Ylength
10.4102
Shadow Zlength
6.21157
Admet Bbb Level
4
Isomeric Smiles
COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO
Molecular Savol
503.906
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.45878
Admet Solubility
-2.065
Canonical Smiles
COC(=O)C(=C)C1C(CC2(COC(=O)C(=C)C2C1O)C=C)OC(=O)C(=C)CO
Herb Alias Names
65388-17-2CHEBI:9960DTXSID10331796C09577[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate[(4aR,5R,6S,7S,8aR)-5-hydroxy-6-(1-methoxycarbonylvinyl)-4-methylene-3-oxo-8a-vinyl-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoateAC1L9CLB((4aR,5R,6S,7S,8aR)-5-hydroxy-6-(1-methoxycarbonylvinyl)-4-methylene-3-oxo-8a-vinyl-1,4a,5,6,7,8-hexahydroisochromen-7-yl) 2-(hydroxymethyl)prop-2-enoate((4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl) 2-(hydroxymethyl)prop-2-enoate
Minimized Energy
2.43
Molecular Weight
392.150
Molecular Volume
310.75
Molecular Weight
392.4392.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H24O8
Molecular Formula
C20H24O8
Molecular Formula
C20H24O8
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
28
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
186.264
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.815
Admet Ext Hepatotoxic
-4.02988
Admet Unknown Alog P98
0
Molecular Surface Area
409.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
119.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.324
Admet Ext Ppb Applicability#Md
11.6038
Fda Maximum Daily Dose (Fdamdd)
0.870
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4953
Admet Ext Ppb Applicability#Mdpvalue
0.208205
Molecular Fractional Polar Surface Area
0.291
Admet Ext Hepatotoxic Applicability#Md
12.1826
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.6e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.290