ITCMDBv1
IngredientID 24456

Resivit

C15H14O7

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

Scalar fields from the final ingredient record.

Ingredient Id
24456
Core Entity Id
30372
Source Entity Count
1
Preferred Name
Resivit
Name En
Pubchem Id
155206
Smiles Canonical
C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O
Molecular Formula
C15H14O7
Molecular Weight
306.2700
Inchikey
SBZWTSHAFILOTE-NOYMGPGASA-N
Inchi
InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1[C@@H]2[C@H](C(C3=C(C=C(C=C3O2)O)O)O)O)O)O
Cas Id
Ob Score
30.8410
Mol Logp
1.0370
Num H Donors
6
Num H Acceptors
7
Num Rotatable Bonds
1
Drug Likeness
0.4340
Polar Surface Area
130.6100
Molecular Volume
221.5700
Alogp
1.1890

Names

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

Name
(+)-Leucocyanidin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-leucocyanidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-leucocyanidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucocyanidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leucocyanidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leucocyanidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Resivit
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Resivit
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Resivit
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
芭乐叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN SHI LIU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guava Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2alpha-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3alpha,4alpha,5,7-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2alpha-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3alpha,4alpha,5,7-tetrol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R,4R)-2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,4,5,7-TETROL
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R)-2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,4,5,7-TETROL
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4R)-2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4R)-leucocyanidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4R)-leucocyanidin
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-trans-3,4-trans-leucocyanidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-trans-3,4-trans-leucocyanidin
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-(2alpha,3beta,4alpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4,4',5,7-Flavanhexol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4,4',5,7-Flavanhexol
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-17-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-17-1
Role
alias
Source
HERB_v2
Preferred
No
Name
69256-15-1
Role
alias
Source
HERB_v2
Preferred
No
Name
69256-15-1
Role
alias
Source
TCMBank
Preferred
No
Name
69256-15-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
867061-09-4
Role
alias
Source
TCMBank
Preferred
No
Name
867061-09-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL126393
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL126393
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0136235
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0136235
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-59434
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-59434
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-119580B
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-119580B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucocianidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucocianidol
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucocianidol [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucocianidol [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucocianidolum
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucocianidolum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucocyanidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucocyanidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidol
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q23419096
Role
alias
Source
HERB_v2
Preferred
No
Name
Q23419096
Role
alias
Source
itcmdb_public
Preferred
No
Name
RAP1D6110C
Role
alias
Source
HERB_v2
Preferred
No
Name
RAP1D6110C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Resivit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Resivit
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC4096940
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4096940
Role
alias
Source
TCMBank
Preferred
No
Name
leucocyanidol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-trans-3,4-cis-Leucocyanidin
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Cyanidiol
Role
alias
Source
TCMBank
Preferred
No
Name
C05906
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:11412
Role
alias
Source
TCMBank
Preferred
No
Name
Leucoanthocyanidol
Role
alias
Source
TCMBank
Preferred
No
Name
Leukocyanidine
Role
alias
Source
TCMBank
Preferred
No
Name
rel-(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R)-2-(3,4-Dihydroxyphenyl)Chroman-3,4,5,7-Tetrol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3r,4r)-2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(+)-LeucocyanidinLeucocyanidin芭乐叶FAN SHI LIU YEGuava Leaf(2R)-2alpha-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3alpha,4alpha,5,7-tetrol(2R,3R,4R)-2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,4,5,7-TETROL(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol(2R,3S,4R)-2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol(2R,3S,4R)-leucocyanidin2,3-trans-3,4-trans-leucocyanidin2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-(2alpha,3beta,4alpha))-3,3',4,4',5,7-Flavanhexol480-17-169256-15-1867061-09-4CHEMBL126393CS-0136235DA-59434HY-119580BLeucocianidolLeucocianidol [INN]LeucocianidolumProcyanidolQ23419096RAP1D6110CZINC4096940leucocyanidol(2R,3S,4S)-2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol2,3-trans-3,4-cis-Leucocyanidin2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol3,4-CyanidiolC05906CHEBI:11412LeucoanthocyanidolLeukocyanidinerel-(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol(2R,3R,4R)-2-(3,4-Dihydroxyphenyl)Chroman-3,4,5,7-Tetrol

Cross References

Trusted external identifiers retained for this final record.

Cas
480-17-169256-15-1
Herb
HBIN032996HBIN032997HBIN042106HBIN033000HBIN006411
Npass
NPC194454NPC278545NPC321850NPC99717
Tcmid
12708
Tcmsp
MOL007214MOL010489MOL003354
Sym Map
SMIT01480SMIT08693SMIT11535SMIT05437
Tcm Id
107971320915205158611682018414202782316423165231662316730261321023168
Pub Chem
1552064458817162944083311208959
Tcmbank
TCMBANKIN002550TCMBANKIN030099TCMBANKIN054153TCMBANKIN058154TCMBANKIN026491
Etcm Ingredient
Leucocyanidin(2R,3R,4R)-2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol
Itcmdb Generated
ITX-INGREDIENT-092320ED2812ITX-INGREDIENT-37DD459B1787ITX-INGREDIENT-D3568077E11B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.48171
Jx
1.98199
Jy
2.08751
Bic
0.70955
Cic
0.97771
Phi
3.70946
Sic
0.78075
Log D
1.057
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
1.189
Chi 0
16.0161
Chi 1
10.3799
Chi 2
10.0368
In Ch I
InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13?,14-,15+/m0/s1
Mol Wt
306.27
Pmi X
128.131
Energy
34.99
Sc 3 C
10
Sc 3 P
49
Smiles
C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)Oc12c(O[C@@]([H])(c3c([H])c(O[H])c(O[H])c([H])c3[H])[C@]([H])(O[H])[C@@]1([H])O[H])c([H])c(O[H])c([H])c2O[H]
Zagreb
120
Chi 3 C
1.9612
Chi 3 P
8.61163
Chi V 0
11.2103
Chi V 1
6.4874
Chi V 2
5.09874
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.16534
Mol Log P
1.037000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.06
Chi 3 Ch
0
Dipole X
1.03249
Dipole Y
1.99484
Dipole Z
-1.21667
Iac Mean
1.51554
In Ch Ikey
SBZWTSHAFILOTE-NOYMGPGASA-NSBZWTSHAFILOTE-QLFBSQMISA-N
Is Chiral
0
Ob Score
30.84130.8411099837.60637.606247537.606248
Suppress
0
Tcm Name
芭乐叶
Chi V 3 C
0.72414
Chi V 3 P
3.61637
Es Sum D O
0
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
1
Hbd Count
6
Iac Total
54.5595
Jurs Rasa
0.43763
Jurs Rncg
0.14512
Jurs Rncs
4.69599
Jurs Rpcg
0.14076
Jurs Rpcs
1.42796
Jurs Rpsa
0.56236
Jurs Sasa
459.172
Jurs Tasa
200.95
Jurs Tpsa
258.222
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
81.1739
Shadow Xz
42.7258
Shadow Yz
27.116
Shadow Nu
3.20698
Tcm Name2
FAN SHI LIU YE
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4856.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
2.55454
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
58.51
Es Sum Ss O
5.534
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.071
Kappa 2 Am
5.41491
Kappa 3 Am
2.54449
Num Hdonors
6
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
0
Es Count T N
0
Es Sum Aa Ch
6.081
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.064
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
-318.121
Jurs Dpsa 3
103.849
Jurs Fnsa 1
0.8464
Jurs Fnsa 2
-2.25644
Jurs Fnsa 3
-0.21116
Jurs Fpsa 1
0.15359
Jurs Fpsa 2
0.1288
Jurs Fpsa 3
0.015
Jurs Pnsa 1
388.646
Jurs Pnsa 2
-1036.09
Jurs Pnsa 3
-96.9574
Jurs Ppsa 1
70.5256
Jurs Ppsa 3
6.8914
Jurs Wnsa 1
178.456
Jurs Wnsa 2
-475.744
Jurs Wnsa 3
-44.5201
Jurs Wpsa 1
32.3834
Jurs Wpsa 3
3.16433
Num Pi Bonds
0
Tcm Name En
Guava Leaf
Admet Psa 2 D
133.823
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
6
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
-3.897
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
6
Admet Alog P98
1.189
Admet Ext Ppb
-8.20553
Drug Likeness
0.434
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
7
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.33183
Shadow Xyfrac
0.67984
Shadow Xzfrac
0.73122
Shadow Yzfrac
0.7283
Strain Energy
33.03
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
306.074
Molecular Sasa
457.211
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6889
Shadow Ylength
8.72249
Shadow Zlength
4.26846
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1[C@@H]2[C@H](C(C3=C(C=C(C=C3O2)O)O)O)O)O)OC1=CC(=C(C=C1[C@@H]2[C@H]([C@@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O
Molecular Savol
406.246
Molecule Weight
306.29
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.642779
Admet Solubility
-2.039
Canonical Smiles
C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O
Herb Alias Names
480-17-1ResivitLeucocianidolRAP1D6110C3,3',4,4',5,7-Flavanhexol(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrolProcyanidolLeucocianidol [INN]Leucocianidolum
Minimized Energy
1.96
Molecular Weight
306.070
Molecular Volume
221.57
Molecular Weight
306.267306.27306.27 g/mol
Molecule Formula
C15H14O7
Num Macro Chains
0
Molecular Formula
C15H14O7
Molecular Formula
C15H14O7
Molecular Formula
C15H14O7
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
235.691
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.162
Admet Ext Hepatotoxic
-0.711057
Admet Unknown Alog P98
0
Molecular Surface Area
276.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
130.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.515
Admet Ext Ppb Applicability#Md
10.6951
Fda Maximum Daily Dose (Fdamdd)
0.043
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5332
Admet Ext Ppb Applicability#Mdpvalue
0.64389
Molecular Fractional Polar Surface Area
0.472
Admet Ext Hepatotoxic Applicability#Md
9.06594
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000007
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.423998
Quantitative Estimate Of Drug Likeness（Qed）
0.434