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: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19239
- Core Entity Id
- 24563
- Source Entity Count
- 1
- Preferred Name
- Flavidin
- Name En
- Pubchem Id
- 158594
- Smiles Canonical
- C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O
- Molecular Formula
- C15H12O3
- Molecular Weight
- 240.2580
- Inchikey
- QMOLHJKSZMURCV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2
- Isomeric Smiles
- C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O
- Cas Id
- 83924-98-5
- Ob Score
- 30.0970
- Mol Logp
- 2.7558
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7440
- Polar Surface Area
- 49.6900
- Molecular Volume
- 191.3900
- Alogp
- 3.2020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flavidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flavidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Flavidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Flavidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,7-dihydroxy-9,10-dihydro-phenanthro-4,5-bcd-pyran
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dihydroxy-9,10-dihydro-phenanthro-4,5-bcd-pyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6,13-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6,13-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Phenanthro(4,5-bcd)pyran-2,7-diol, 9,10-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Phenanthro(4,5-bcd)pyran-2,7-diol, 9,10-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Phenanthro(4,5-bcd)pyran-2,7-diol, 9,10-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
83924-98-5
Role
alias
Source
TCMBank
Preferred
No
Name
83924-98-5
Role
alias
Source
HERB_v2
Preferred
No
Name
83924-98-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Dihydro-5H-phenanthro[4,5-bcd]pyran-2,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dihydro-5H-phenanthro[4,5-bcd]pyran-2,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4K89
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4K89
Role
alias
Source
HERB_v2
Preferred
No
Name
C10258
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10258
Role
alias
Source
TCMBank
Preferred
No
Name
C10258
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5072
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5072
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN12073006
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN12073006
Role
alias
Source
itcmdb_public
Preferred
No
Name
flavidin
Role
alias
Source
TCMBank
Preferred
No
Name
节茎石仙桃; 贝母兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIE JING SHI XIAN TAO; BEI MU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Articulate Pholidota; Common Coelogyne
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,7-dihydroxy-9,10-dihydro-phenanthro-4,5-bcd-pyran2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6,13-diol5H-Phenanthro(4,5-bcd)pyran-2,7-diol, 9,10-dihydro-83924-98-59,10-Dihydro-5H-phenanthro[4,5-bcd]pyran-2,7-diolAC1L4K89C10258CHEBI:5072SureCN12073006节茎石仙桃; 贝母兰JIE JING SHI XIAN TAO; BEI MU LANArticulate Pholidota; Common Coelogyne
Cross References
Trusted external identifiers retained for this final record.
Cas
83924-98-5
Herb
HBIN026539
Npass
NPC34803
Tcmid
7810
Tcmsp
MOL002614
Sym Map
SMIT04826
Pub Chem
158594
Tcmbank
TCMBANKIN033565TCMBANKIN053954
Etcm Ingredient
Flavidin
Itcmdb Generated
ITX-INGREDIENT-36E0F678876DITX-INGREDIENT-C7A4D1C42CAB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.50325
Jx
2.06292
Jy
2.11825
Bic
0.52646
Cic
1.66666
Phi
1.94821
Sic
0.60031
Log D
2.684
Sc 0
18
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
3.202
Chi 0
12.2757
Chi 1
8.72034
Chi 2
8.50287
In Ch I
InChI=1S/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2
Mol Wt
240.258
Pmi X
79.9311
Cas Id
83924-98-5
Energy
36.6
Sc 3 C
8
Sc 3 P
46
Smiles
C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O
Zagreb
106
Chi 3 C
1.46623
Chi 3 P
7.25873
Chi V 0
9.73339
Chi V 1
6.06007
Chi V 2
4.90572
Kappa 1
11.7959
Kappa 2
4.25
Kappa 3
1.81474
Mol Log P
2.755800000000001
Sc 3 Ch
0
Version
v1
Alog P Mr
67.88
Chi 3 Ch
0
Dipole X
0.8225
Dipole Y
0.88739
Dipole Z
-0.06231
Iac Mean
1.36096
In Ch Ikey
QMOLHJKSZMURCV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.09730.0974706830.097471
Suppress
0
Tcm Name
节茎石仙桃;
贝母兰
Admet Bbb
0.036
Chi V 3 C
0.63918
Chi V 3 P
3.75191
Es Sum D O
0
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
1
Hbd Count
2
Iac Total
40.8289
Jurs Rasa
0.67432
Jurs Rncg
0.2818
Jurs Rncs
14.6743
Jurs Rpcg
0.263
Jurs Rpcs
1.84218
Jurs Rpsa
0.32567
Jurs Sasa
379.664
Jurs Tasa
256.018
Jurs Tpsa
123.647
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
66.234
Shadow Xz
37.6719
Shadow Yz
25.345
Shadow Nu
3.29654
Tcm Name2
JIE JING SHI XIAN TAO;
BEI MU LAN
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/3092.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.21155
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
19.41
Es Sum Ss O
5.684
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2618
Kappa 2 Am
3.41732
Kappa 3 Am
1.39056
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.087
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.934
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
-251.656
Jurs Dpsa 3
53.0648
Jurs Fnsa 1
0.83141
Jurs Fnsa 2
-1.06444
Jurs Fnsa 3
-0.12735
Jurs Fpsa 1
0.16858
Jurs Fpsa 2
0.0552
Jurs Fpsa 3
0.01242
Jurs Pnsa 1
315.66
Jurs Pnsa 2
-404.129
Jurs Pnsa 3
-48.3475
Jurs Ppsa 1
64.0044
Jurs Ppsa 3
4.71731
Jurs Wnsa 1
119.845
Jurs Wnsa 2
-153.433
Jurs Wnsa 3
-18.3558
Jurs Wpsa 1
24.3002
Jurs Wpsa 3
1.79099
Num Pi Bonds
0
Tcm Name En
Articulate Pholidota;
Common Coelogyne
Admet Psa 2 D
50.561
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.217
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
3.202
Admet Ext Ppb
-2.35246
Drug Likeness
0.744
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
19
Organic Count
18
Rad Of Gyration
2.34337
Shadow Xyfrac
0.6093
Shadow Xzfrac
0.75153
Shadow Yzfrac
0.7686
Strain Energy
31.85
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
240.079
Molecular Sasa
407.218
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8547
Shadow Ylength
8.4564
Shadow Zlength
3.89945
Admet Bbb Level
1
Isomeric Smiles
C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O
Molecular Savol
361.354
Molecule Weight
240.27
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.549177
Admet Solubility
-3.817
Canonical Smiles
C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O
Herb Alias Names
83924-98-52-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6,13-diol5H-Phenanthro(4,5-bcd)pyran-2,7-diol, 9,10-dihydro-C102589,10-Dihydro-5H-phenanthro[4,5-bcd]pyran-2,7-diolAC1L4K89SureCN120730062,7-dihydroxy-9,10-dihydro-phenanthro-4,5-bcd-pyranCHEBI:5072
Minimized Energy
4.75
Molecular Weight
240.080
Molecular Volume
191.39
Molecular Weight
240.25
Num Macro Chains
0
Molecular Formula
C15H12O3
Molecular Formula
C15H12O3
Molecular Formula
C15H12O3
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.185
Admet Ext Hepatotoxic
0.309404
Admet Unknown Alog P98
0
Molecular Surface Area
216.29
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
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.23
Admet Ext Ppb Applicability#Md
9.90739
Fda Maximum Daily Dose (Fdamdd)
0.938
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8192
Admet Ext Ppb Applicability#Mdpvalue
0.924506
Molecular Fractional Polar Surface Area
0.229
Admet Ext Hepatotoxic Applicability#Md
9.73326
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004337
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.154051
Quantitative Estimate Of Drug Likeness（Qed）
0.744