Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 12Herb: 10Ingredient: 1Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19224
- Core Entity Id
- 24547
- Source Entity Count
- 1
- Preferred Name
- Flavanol
- Name En
- Pubchem Id
- 253959
- Smiles Canonical
- C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O
- Molecular Formula
- C15H14O2
- Molecular Weight
- 226.2750
- Inchikey
- YTMFRMLVZQOBDR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2
- Isomeric Smiles
- C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2438
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8080
- Polar Surface Area
- 29.4600
- Molecular Volume
- 180.4100
- Alogp
- 2.7310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flavanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flavanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
flavanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
flavanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.beta.-4-Flavanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenyl-4-chromanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenyl-4-chromanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-phenyl-3,4-dihydro-2H-chromen-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-phenyl-3,4-dihydro-2H-chromen-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-4-ol,3,4-dihydro-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-4-ol,3,4-dihydro-2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Flavanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Flavanol
Role
alias
Source
HERB_v2
Preferred
No
Name
487-25-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-25-2
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 77515
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC77515
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-4-Flavanol
Role
alias
Source
HERB_v2
Preferred
No
Name
flavan-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
flavan-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4R)-2-Phenylchroman-4-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,4R)-2-phenylchroman-4-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,4r)-2-phenylchroman-4-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,4R)-2-PHENYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4R)-2-phenyl-4-chromanol
Role
alias
Source
TCMBank
Preferred
No
Name
41886-75-3
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00085342
Role
alias
Source
TCMBank
Preferred
No
Name
茶树根;骆驼刺
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA SHU GEN;LUO TUO CI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tea Root;Manaplant Alhagi Sweet Secretion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-4-Flavanol2-Phenyl-4-chromanol2-phenyl-3,4-dihydro-2H-chromen-4-ol2H-1-Benzopyran-4-ol,3,4-dihydro-2-phenyl-4-Flavanol487-25-2NSC 77515NSC77515beta-4-Flavanolflavan-4-ol(2R,4R)-2-Phenylchroman-4-Ol(2R,4R)-2-PHENYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-OL(2R,4R)-2-phenyl-4-chromanol41886-75-3ZINC00085342茶树根;骆驼刺CHA SHU GEN;LUO TUO CITea Root;Manaplant Alhagi Sweet Secretion
Cross References
Trusted external identifiers retained for this final record.
Cas
487-25-2
Herb
HBIN026524HBIN006510
Npass
NPC193968
Tcmid
7806
Tcmsp
MOL010242
Sym Map
SMIT01421SMIT11304
Tcm Id
4357
Pub Chem
2539596923719
Tcmbank
TCMBANKIN000026TCMBANKIN015349TCMBANKIN052227
Etcm Ingredient
flavanol(2R,4R)-2-phenylchroman-4-ol
Itcmdb Generated
ITX-INGREDIENT-65894CD7E388ITX-INGREDIENT-7EF4D24DF62DITX-INGREDIENT-2E93A95B0C78
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.93395
Jx
1.8983
Jy
1.95334
Bic
0.63179
Cic
1.1535
Phi
2.67032
Sic
0.71779
Log D
2.731
Sc 0
17
Sc 1
19
Sc 2
26
Type
Other ingredients
Alog P
2.731
Chi 0
11.6649
Chi 1
8.34333
Chi 2
7.31524
In Ch I
InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2
Mol Wt
226.275
Pmi X
66.2907
Energy
32.61
Sc 3 C
5
Sc 3 P
35
Smiles
C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O
Zagreb
90
Chi 3 C
0.87178
Chi 3 P
6.2953
Chi V 0
9.41342
Chi V 1
5.8299
Chi V 2
4.3065
Kappa 1
12.0554
Kappa 2
5.32544
Kappa 3
2.55999
Mol Log P
3.243800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.186
Chi 3 Ch
0
Dipole X
0.85763
Dipole Y
0.01486
Dipole Z
0.85106
Iac Mean
1.27979
In Ch Ikey
YTMFRMLVZQOBDR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
茶树根;骆驼刺
Admet Bbb
0.219
Chi V 3 C
0.4131
Chi V 3 P
3.15593
Es Sum D O
0
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
1
Hbd Count
1
Iac Total
39.6737
Jurs Rasa
0.86833
Jurs Rncg
0.31059
Jurs Rncs
13.3783
Jurs Rpcg
0.33156
Jurs Rpcs
4.00414
Jurs Rpsa
0.13166
Jurs Sasa
393.86
Jurs Tasa
342.001
Jurs Tpsa
51.8587
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
64.9523
Shadow Xz
39.0902
Shadow Yz
24.8348
Shadow Nu
2.86656
Tcm Name2
CHA SHU GEN;LUO TUO CI
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3089.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.20833
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
10.113
Es Sum Ss O
5.928
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5099
Kappa 2 Am
4.31929
Kappa 3 Am
1.97123
Num Hdonors
1
Num Chains
2
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
17.714
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.792
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
-282.275
Jurs Dpsa 3
38.7157
Jurs Fnsa 1
0.85834
Jurs Fnsa 2
-1.07266
Jurs Fnsa 3
-0.0907
Jurs Fpsa 1
0.14165
Jurs Fpsa 2
0.0393
Jurs Fpsa 3
0.0076
Jurs Pnsa 1
338.067
Jurs Pnsa 2
-422.475
Jurs Pnsa 3
-35.7202
Jurs Ppsa 1
55.7925
Jurs Ppsa 3
2.99553
Jurs Wnsa 1
133.151
Jurs Wnsa 2
-166.396
Jurs Wnsa 3
-14.0688
Jurs Wpsa 1
21.9744
Jurs Wpsa 3
1.17982
Num Pi Bonds
0
Tcm Name En
Tea Root;Manaplant Alhagi Sweet Secretion
Admet Psa 2 D
29.745
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.612
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.495
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
2.731
Admet Ext Ppb
4.71426
Drug Likeness
0.808
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
17
Rad Of Gyration
2.83968
Shadow Xyfrac
0.65317
Shadow Xzfrac
0.72294
Shadow Yzfrac
0.7159
Strain Energy
30.99
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
226.099
Molecular Sasa
413.442
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4498
Shadow Ylength
7.98734
Shadow Zlength
4.34311
Admet Bbb Level
1
Isomeric Smiles
C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O
Molecular Savol
364.448
Molecule Weight
226.29
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
3.72647
Admet Solubility
-3.362
Canonical Smiles
C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O
Herb Alias Names
4-Flavanol487-25-22-Phenyl-4-chromanolbeta-4-Flavanolflavan-4-ol2-phenyl-3,4-dihydro-2H-chromen-4-ol.beta.-4-Flavanol2H-1-Benzopyran-4-ol,3,4-dihydro-2-phenyl-NSC 77515NSC77515
Minimized Energy
1.62
Molecular Weight
226.100
Molecular Volume
180.41
Molecular Weight
226.27
Molecule Formula
C15H14O2
Num Macro Chains
0
Molecular Formula
C15H14O2
Molecular Formula
C15H14O2
Molecular Formula
C15H14O2
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.501
Admet Ext Hepatotoxic
-5.87835
Admet Unknown Alog P98
0
Molecular Surface Area
220.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.14
Admet Ext Ppb Applicability#Md
8.33351
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4951
Admet Ext Ppb Applicability#Mdpvalue
0.999895
Molecular Fractional Polar Surface Area
0.133
Admet Ext Hepatotoxic Applicability#Md
10.2743
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008469
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.047887
Quantitative Estimate Of Drug Likeness（Qed）
0.810