Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8829
- Core Entity Id
- 12981
- Source Entity Count
- 1
- Preferred Name
- 8-demethyl farrerol
- Name En
- Pubchem Id
- 92258068
- Smiles Canonical
- Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- SLFZBNOERHGNMI-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3/t13-/m0/s1
- Isomeric Smiles
- CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- 46.2775
- Mol Logp
- 2.8183
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7500
- Polar Surface Area
- 86.9900
- Molecular Volume
- 220.2000
- Alogp
- 2.8600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Demethyl Farrerol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8-Demethyl Farrerol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Demethylfarrerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-Demethylfarrerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-demethyl farrerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-demethyl farrerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
满山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAN SHAN HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Rhododendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methylchroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methylchroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762216
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762216
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0158674
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0158674
Role
alias
Source
itcmdb_public
Preferred
No
Name
E88619
Role
alias
Source
HERB_v2
Preferred
No
Name
E88619
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9086
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9086
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-24079
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-24079
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24406183
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24406183
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8-Demethylfarrerol满山红MAN SHAN HONGDahurian Rhododendron(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methylchroman-4-oneAKOS040762216CS-0158674E88619HY-N9086MS-24079SCHEMBL24406183
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013702
Tcmid
5078
Tcmsp
MOL012427
Sym Map
SMIT00961
Pub Chem
92258068
Tcmbank
TCMBANKIN054255
Etcm Ingredient
8-Demethylfarrerol
Itcmdb Generated
ITX-INGREDIENT-4760421EE10CITX-INGREDIENT-5F675CFB2605
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43993
Jx
1.96496
Jy
2.04927
Bic
0.70104
Cic
0.95238
Phi
3.34667
Sic
0.78317
Log D
2.834
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
2.86
Chi 0
15.1459
Chi 1
9.96923
Chi 2
9.49736
In Ch I
InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3/t13-/m0/s1
Mol Wt
286.283
Pmi X
97.4593
Energy
38.05
Sc 3 C
9
Sc 3 P
46
Smiles
c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])C([H])([H])C3=O)c3c(O[H])c1C([H])([H])[H]
Zagreb
114
Chi 3 C
1.75609
Chi 3 P
8.21717
Chi V 0
11.3293
Chi V 1
6.51396
Chi V 2
5.06776
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.06238
Mol Log P
2.818320000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.47
Chi 3 Ch
0
Dipole X
-2.77757
Dipole Y
-1.59452
Dipole Z
0.3314
Iac Mean
1.44606
In Ch Ikey
SLFZBNOERHGNMI-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
46.2775117846.278
Suppress
0
Tcm Name
满山红
Admet Bbb
-0.673
Chi V 3 C
0.69313
Chi V 3 P
3.67416
Es Sum D O
12.249
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
50.6123
Jurs Rasa
0.61323
Jurs Rncg
0.18645
Jurs Rncs
9.7892
Jurs Rpcg
0.23363
Jurs Rpcs
1.63646
Jurs Rpsa
0.38676
Jurs Sasa
457.659
Jurs Tasa
280.653
Jurs Tpsa
177.005
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.828
Shadow Xz
45.9511
Shadow Yz
25.3462
Shadow Nu
3.80552
Tcm Name2
MAN SHAN HONG
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2132.mol2
Reference
6, 507
Chi V 3 Ch
0
Dipole Mag
3.2198
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
29.039
Es Sum Ss O
5.722
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9114
Kappa 2 Am
5.05198
Kappa 3 Am
2.36411
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.72
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.058
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.241
Es Sum S Ch3
1.532
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-297.769
Jurs Dpsa 3
73.7842
Jurs Fnsa 1
0.82531
Jurs Fnsa 2
-1.59759
Jurs Fnsa 3
-0.14817
Jurs Fpsa 1
0.17468
Jurs Fpsa 2
0.12757
Jurs Fpsa 3
0.01305
Jurs Pnsa 1
377.714
Jurs Pnsa 2
-731.149
Jurs Pnsa 3
-67.8104
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
5.97375
Jurs Wnsa 1
172.864
Jurs Wnsa 2
-334.617
Jurs Wnsa 3
-31.034
Jurs Wpsa 1
36.5876
Jurs Wpsa 3
2.73394
Num Pi Bonds
0
Tcm Name En
Dahurian Rhododendron
Admet Psa 2 D
88.677
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.092
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.508
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.86
Admet Ext Ppb
-4.61893
Drug Likeness
0.75
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
1
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.88837
Shadow Xyfrac
0.59563
Shadow Xzfrac
0.75386
Shadow Yzfrac
0.71969
Strain Energy
34.34
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.084
Molecular Sasa
457.211
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2303
Shadow Ylength
8.79971
Shadow Zlength
4.00215
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O
Molecular Savol
405.976
Molecule Weight
286.3
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.139274
Admet Solubility
-3.42
Canonical Smiles
CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O
Herb Alias Names
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-oneSCHEMBL24406183HY-N9086AKOS040762216MS-24079CS-0158674E88619(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methylchroman-4-one
Minimized Energy
3.71
Molecular Weight
286.080
Molecular Volume
220.2
Molecular Weight
286.279
Molecule Formula
C16H14O5
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.471
Admet Ext Hepatotoxic
-1.41902
Admet Unknown Alog P98
0
Molecular Surface Area
272.12
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.341
Admet Ext Ppb Applicability#Md
10.9803
Fda Maximum Daily Dose (Fdamdd)
0.546
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2707
Admet Ext Ppb Applicability#Mdpvalue
0.497031
Molecular Fractional Polar Surface Area
0.319
Admet Ext Hepatotoxic Applicability#Md
10.9676
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000013
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006866
Quantitative Estimate Of Drug Likeness（Qed）
0.750