ITCMDBv1
IngredientID 24459

Leucodelphinidin

C15H14O8

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24459
Core Entity Id
30375
Source Entity Count
1
Preferred Name
Leucodelphinidin
Name En
Pubchem Id
3081374
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O
Molecular Formula
C15H14O8
Molecular Weight
322.2690
Inchikey
ZEACOKJOQLAYTD-SOUVJXGZSA-N
Inchi
InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O
Cas Id
55068-67-2
Ob Score
43.4480
Mol Logp
0.7426
Num H Donors
7
Num H Acceptors
8
Num Rotatable Bonds
1
Drug Likeness
0.3800
Polar Surface Area
150.8400
Molecular Volume
184.5300
Alogp
0.9470

Names

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

Name
Leucodelphinidin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Leucoanthocyanidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leucoanthocyanidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leucoanthocyanidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucoanthocyanidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leucodelphinidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leucodelphinidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucodelphinidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
leucodelphinidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
leucodelphinidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
槟榔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
麻黄(草麻黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BING LANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BetenutpaIm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Ephedra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4,5-Trihydroxyphenyl)chromane-3,4,5,7-tetraol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4,5-Trihydroxyphenyl)chromane-3,4,5,7-tetraol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4,4',5,5',7-Flavanheptol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4,4',5,5',7-Flavanheptol
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-52-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-52-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7Y16CK877U
Role
alias
Source
itcmdb_public
Preferred
No
Name
7Y16CK877U
Role
alias
Source
HERB_v2
Preferred
No
Name
98919-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
98919-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71216
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:71216
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL460265
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL460265
Role
alias
Source
SymMap_v2
Preferred
No
Name
Gallocatechin-4beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallocatechin-4beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucodelphidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucodelphidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucodelphinidin
Role
alias
Source
TCMBank
Preferred
No
Name
Leucodelphinidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucodelphinidin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Leucodelphinidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucoefdin
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucoefdin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucoephdin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucoephdin
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucoephdine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucoephdine
Role
alias
Source
HERB_v2
Preferred
No
Name
Leukoefdin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leukoefdin
Role
alias
Source
HERB_v2
Preferred
No
Name
Leukoephdin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leukoephdin
Role
alias
Source
HERB_v2
Preferred
No
Name
flavan-3,3',4,4',5,5',7-heptol
Role
alias
Source
HERB_v2
Preferred
No
Name
flavan-3,3',4,4',5,5',7-heptol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Leucoanthocyanidin槟榔麻黄(草麻黄)BING LANGMA HUANGBetenutpaImChinese Ephedra(2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol2-(3,4,5-Trihydroxyphenyl)chromane-3,4,5,7-tetraol3,3',4,4',5,5',7-Flavanheptol491-52-17Y16CK877U98919-67-6CHEBI:71216CHEMBL460265Gallocatechin-4beta-olLeucodelphidinLeucoefdinLeucoephdinLeucoephdineLeukoefdinLeukoephdinflavan-3,3',4,4',5,5',7-heptol

Cross References

Trusted external identifiers retained for this final record.

Cas
55068-67-2
Herb
HBIN032994HBIN033001
Npass
NPC173365
Tcmid
1271131425
Tcmsp
MOL005983MOL007217
Sym Map
SMIT00626
Tcm Id
231693025
Pub Chem
308137444083544563331
Tcmbank
TCMBANKIN031921TCMBANKIN038088TCMBANKIN051351
Etcm Ingredient
Leucoanthocyanidinleucodelphinidin
Itcmdb Generated
ITX-INGREDIENT-09FCB3ED68DCITX-INGREDIENT-3EE102C09B2EITX-INGREDIENT-EF63962BA23D

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.969383.37727
Jx
1.955862.00267
Jy
2.026222.11702
Bic
0.631720.6817
Cic
1.146281.20053
Phi
2.875323.92062
Sic
0.712090.74659
Log D
0.7562.157
Sc 0
1823
Sc 1
2025
Sc 2
2838
Type
Other ingredients
Alog P
0.9472.157
Chi 0
12.535216.8864
Chi 1
10.79068.77085
Chi 2
10.55427.72427
In Ch I
InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22HInChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1
Mol Wt
322.269
Pmi X
154.27987.8526
Energy
34.3236.18
Sc 3 C
116
Sc 3 P
3952
Smiles
C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)Oc1([H])c(O[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])[C@]([H])(O[H])[C@@]3([H])O[H])c3c([H])c([H])c1[H]
Zagreb
12696
Chi 3 C
0.990392.15365
Chi 3 P
6.978159.1171
Chi V 0
11.58029.73087
Chi V 1
5.938276.62767
Chi V 2
4.422395.25835
Kappa 1
13.00517.8112
Kappa 2
5.551026.71883
Kappa 3
2.524653.25443
Mol Log P
0.7426000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
67.28375.754
Chi 3 Ch
0
Dipole X
-0.029140.55606
Dipole Y
-1.077911.57649
Dipole Z
-0.83189-1.33047
Iac Mean
1.354331.5363
In Ch Ikey
ZEACOKJOQLAYTD-SOUVJXGZSA-NZEACOKJOQLAYTD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
43.44843.44802143.44802103
Suppress
0
Tcm Name
槟榔麻黄(草麻黄)
Admet Bbb
-0.287
Chi V 3 C
0.467120.78004
Chi V 3 P
3.253373.70891
Es Sum D O
0
Es Sum T N
0
E Adj Equ
233.696333.714
E Adj Mag
325.212474.842
Hba Count
1
Hbd Count
27
Iac Total
43.338856.8434
Jurs Rasa
0.363380.79758
Jurs Rncg
0.130710.23761
Jurs Rncs
4.229647.79072
Jurs Rpcg
0.135060.2689
Jurs Rpcs
1.043922.79269
Jurs Rpsa
0.202410.63661
Jurs Sasa
399.12470.581
Jurs Tasa
171.001318.332
Jurs Tpsa
299.58180.7882
Num Atoms
1823
Num Bonds
2025
Num Rings
3
Shadow Xy
67.790484.4064
Shadow Xz
38.933942.1751
Shadow Yz
25.742428.1213
Shadow Nu
2.812793.21224
Tcm Name2
BING LANGMA HUANG
V Adj Equ
174.706238.776
V Adj Mag
212.877282.193
Mol2 Path
/TCM_database/2003_3d_all/4855.mol2/TCM_database/2003_3d_all/4857.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.782751.80033
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
20.29468.15
Es Sum Ss O
5.4785.79
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.412615.9946
Kappa 2 Am
4.534955.63778
Kappa 3 Am
1.961132.62979
Num Hdonors
7
Num Chains
38
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
16.6944.264
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.7962.125
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-317.454-317.967
Jurs Dpsa 3
117.69750.3531
Jurs Fnsa 1
0.837290.89833
Jurs Fnsa 2
-1.46268-2.47828
Jurs Fnsa 3
-0.11613-0.23355
Jurs Fpsa 1
0.101660.1627
Jurs Fpsa 2
0.044590.15887
Jurs Fpsa 3
0.010030.01656
Jurs Pnsa 1
358.543394.017
Jurs Pnsa 2
-1166.23-583.783
Jurs Pnsa 3
-109.901-46.3478
Jurs Ppsa 1
40.576476.5638
Jurs Ppsa 3
4.005377.79651
Jurs Wnsa 1
143.102185.417
Jurs Wnsa 2
-232.999-548.805
Jurs Wnsa 3
-18.4983-51.7173
Jurs Wpsa 1
16.194836.0295
Jurs Wpsa 3
1.598623.66889
Num Pi Bonds
0
Tcm Name En
BetenutpaImChinese Ephedra
Admet Psa 2 D
154.63850.561
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
27
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.405-4.265
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
38
Num H Donors
27
Admet Alog P98
0.9472.157
Admet Ext Ppb
-5.278272.37883
Drug Likeness
0.38
Es Count Aa Ch
49
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
38
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
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
8
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
1823
Rad Of Gyration
2.872873.43219
Shadow Xyfrac
0.685880.69371
Shadow Xzfrac
0.713880.72661
Shadow Yzfrac
0.73260.74242
Strain Energy
31.2433.36
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
242.094322.069
Molecular Sasa
418.669466.846
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.385713.6546
Shadow Ylength
7.979898.91068
Shadow Zlength
4.250814.40332
Admet Bbb Level
24
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)OC1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O
Molecular Savol
369.717415.379
Molecule Weight
322.29
Num Atom Classes
1620
Num Bridge Bonds
0
Num H Acceptors
38
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.9954781.70119
Admet Solubility
-2.331-2.521
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O
Herb Alias Names
LeukoefdinLeukoephdin491-52-1LeucodelphinidinLeucoefdinLeucoephdineflavan-3,3',4,4',5,5',7-heptol2-(3,4,5-Trihydroxyphenyl)chromane-3,4,5,7-tetraolCHEBI:71216
Minimized Energy
2.823.08
Molecular Weight
322.070
Molecular Volume
184.53230.83
Molecular Weight
242.27322.267322.27
Molecule Formula
C15H14O8
Num Macro Chains
0
Molecular Formula
C15H14O8
Molecular Formula
C15H14O3C15H14O8
Molecular Formula
C15H14O8
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
1823
Num Explicit Bonds
2025
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
271.19393.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
38
Num Meso Stereo Atoms
0
Molecular Solubility
-0.636-3.077
Admet Ext Hepatotoxic
-0.24765-5.85365
Admet Unknown Alog P98
0
Molecular Surface Area
231.34287.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
27
Num Pseudo Stereo Atoms
0
Admet Absorption Level
03
Admet Solubility Level
3
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
38
Molecular Polar Surface Area
150.8449.69
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0.2230.58
Admet Ext Ppb Applicability#Md
12.45758.53325
Fda Maximum Daily Dose (Fdamdd)
0.0530.094
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
11.481516.9842
Admet Ext Ppb Applicability#Mdpvalue
0.0301370.999672
Molecular Fractional Polar Surface Area
0.2140.523
Admet Ext Hepatotoxic Applicability#Md
10.58789.10576
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.008704
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0211410.404371
Quantitative Estimate Of Drug Likeness（Qed）
0.380