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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2865
- Core Entity Id
- 6375
- Source Entity Count
- 1
- Preferred Name
- Dihydrooroxylin
- Name En
- Pubchem Id
- 177032
- Smiles Canonical
- COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- QUAPPCXFYKSDSV-LBPRGKRZSA-N
- Inchi
- InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O
- Cas Id
- Ob Score
- 38.7150
- Mol Logp
- 2.8129
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8870
- Polar Surface Area
- 75.9900
- Molecular Volume
- 222.9400
- Alogp
- 2.5990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-Dihydrooroxylin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-Dihydrooroxylin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-dihydrooroxylin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-dihydrooroxylin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-dihydrooroxylin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
DIHYDROOROXYLIN
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrooroxylin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrooroxylin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrooroxylin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrooroxylin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrooroxylin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrooroxylin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydrooroxylin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Baikal Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-6-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-6-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5,7-Dihydroxy-6-methoxy-2-phenylchroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5,7-Dihydroxy-6-methoxy-2-phenylchroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5,7-Dihydroxy-6-methoxy-2-phenylchroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
18956-18-8
Role
alias
Source
HERB_v2
Preferred
No
Name
18956-18-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-6-methoxy-2-phenyl-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-6-methoxy-2-phenyl-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-6-methoxy-2-phenyl-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-6-methoxy-2-phenyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-6-methoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-6-methoxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-6-methoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-6-methoxyflavanone-7-O-α-D-galactopyranoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
A5PJ4NL649
Role
alias
Source
itcmdb_public
Preferred
No
Name
A5PJ4NL649
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUL5
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000257
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A37403959-001-01-9
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67376
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67376
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67376
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1517942
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1517942
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1517942
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253465
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL253465
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90172366
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90172366
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrooroxylin
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydrooroxylin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrooroxylin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavanone, 5,7-dihydroxy-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavanone, 5,7-dihydroxy-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavanone, 5,7-dihydroxy-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2268B15
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12140611
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9660679251
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000455
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000455
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000455
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000876753
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000876753
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000876753
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-631
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00180735-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00180735-02!5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
NP-001206
Role
alias
Source
TCMBank
Preferred
No
Name
QUAPPCXFYKSDSV-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12067042
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12067042
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12067042
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000440557
Role
alias
Source
TCMBank
Preferred
No
Name
dihydrooroxylin a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-Dihydrooroxylin ADihydrooroxylin A黄芩HUANG QINBaikal Skullcap(2S)-5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one(2S)-5,7-dihydroxy-6-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one(S)-5,7-Dihydroxy-6-methoxy-2-phenylchroman-4-one18956-18-84H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-6-methoxy-2-phenyl-, (2S)-4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-6-methoxy-2-phenyl-, (S)-5,7-Dihydroxy-6-methoxyflavanone5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one5-hydroxy-6-methoxyflavanone-7-O-α-D-galactopyranoside_qtA5PJ4NL649AC1NSUL5ACon1_000257BRD-A37403959-001-01-9CHEBI:67376CHEMBL1517942CHEMBL253465DTXSID90172366Flavanone, 5,7-dihydroxy-6-methoxy-HMS2268B15LMPK12140611MCULE-9660679251MEGxp0_000455MLS000876753MolPort-001-740-631NCGC00180735-01NCGC00180735-02!5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-oneNP-001206QUAPPCXFYKSDSV-UHFFFAOYSA-NSCHEMBL12067042SMR000440557
Cross References
Trusted external identifiers retained for this final record.
Cas
18956-18-8
Herb
HBIN006799HBIN023945HBIN023946
Npass
NPC235165NPC255106
Tcmid
356965684
Tcmsp
MOL002926MOL002937
Sym Map
SMIT05082SMIT05087SMIT15082SMIT19785
Pub Chem
1770325316733
Tcmbank
TCMBANKIN025636TCMBANKIN054416TCMBANKIN061668
Etcm Ingredient
DIHYDROOROXYLIN
Itcmdb Generated
ITX-INGREDIENT-23D22F33D60CITX-INGREDIENT-62D38FD501D2ITX-INGREDIENT-6F6ABDBD244EITX-INGREDIENT-A80D7786A66B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88017
Jx
1.98005
Jy
2.08019
Bic
0.79076
Cic
0.51213
Phi
3.56642
Sic
0.8834
Log D
2.592
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.599
Chi 0
14.9828
Chi 1
10.1134
Chi 2
9.08849
In Ch I
InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3/t12-/m0/s1
Mol Wt
286.283
Pmi X
99.1447
Energy
46.7
Sc 3 C
8
Sc 3 P
46
Smiles
COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)OCOC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3)Oc1([C@@]2([H])C([H])([H])C(=O)c(c(O[H])c(OC([H])([H])[H])c(O[H])c3[H])c3O2)c([H])c([H])c([H])c([H])c1[H]
Zagreb
112
Chi 3 C
1.41104
Chi 3 P
7.95723
Chi V 0
11.3677
Chi V 1
6.49204
Chi V 2
4.79516
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.06238
Mol Log P
2.812900000000001
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
75.198
Chi 3 Ch
0
Dipole X
0.51916
Dipole Y
1.85004
Dipole Z
0.21419
Iac Mean
1.44606
In Ch Ikey
QUAPPCXFYKSDSV-LBPRGKRZSA-NQUAPPCXFYKSDSV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
38.71538.7150656538.715066; 66.06173966.0617387266.062
Suppress
01
Tcm Name
黄芩
Admet Bbb
-0.566
Chi V 3 C
0.54463
Chi V 3 P
3.49306
Es Sum D O
12.292
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
50.6123
Jurs Rasa
0.70316
Jurs Rncg
0.17837
Jurs Rncs
8.44776
Jurs Rpcg
0.19246
Jurs Rpcs
1.34804
Jurs Rpsa
0.29683
Jurs Sasa
446.873
Jurs Tasa
314.226
Jurs Tpsa
132.647
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.8627
Shadow Xz
44.5208
Shadow Yz
25.3057
Shadow Nu
3.64842
Tcm Name2
HUANG QIN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2354.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.9334
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
19.87
Es Sum Ss O
10.646
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9114
Kappa 2 Am
5.38372
Kappa 3 Am
2.36411
Num Hdonors
2
Num Chains
5
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
10.632
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.307
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.25
Es Sum S Ch3
1.307
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-127.575
Jurs Dpsa 3
63.2418
Jurs Fnsa 1
0.64274
Jurs Fnsa 2
-1.29014
Jurs Fnsa 3
-0.12063
Jurs Fpsa 1
0.35725
Jurs Fpsa 2
0.31689
Jurs Fpsa 3
0.02089
Jurs Pnsa 1
287.224
Jurs Pnsa 2
-576.528
Jurs Pnsa 3
-53.9025
Jurs Ppsa 1
159.649
Jurs Ppsa 3
9.33925
Jurs Wnsa 1
128.352
Jurs Wnsa 2
-257.634
Jurs Wnsa 3
-24.0876
Jurs Wpsa 1
71.3427
Jurs Wpsa 3
4.17345
Num Pi Bonds
0
Tcm Name En
Baikal Skullcap
Admet Psa 2 D
76.791
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.123
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.433
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.599
Admet Ext Ppb
-0.468774
Drug Likeness
0.887
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
2.80819
Shadow Xyfrac
0.62254
Shadow Xzfrac
0.7574
Shadow Yzfrac
0.71969
Strain Energy
39.06
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
464.266
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6444
Shadow Ylength
8.75998
Shadow Zlength
4.01389
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)OCOC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=CC=C3)O
Molecular Savol
411.75
Molecule Weight
286.3
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
1.64446
Admet Solubility
-3.372
Canonical Smiles
COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O
Herb Alias Names
Dihydrooroxylin A18956-18-8Flavanone, 5,7-dihydroxy-6-methoxy-(2S)-5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-6-methoxy-2-phenyl-, (2S)-(S)-5,7-Dihydroxy-6-methoxy-2-phenylchroman-4-oneA5PJ4NL649CHEMBL253465(2S)-5,7-dihydroxy-6-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-oneDTXSID90172366
Minimized Energy
7.64
Molecular Weight
286.080
Molecular Volume
222.94
Molecular Weight
286.279286.28
Molecule Formula
C16H14O5
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5082.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.582
Admet Ext Hepatotoxic
-4.49045
Admet Unknown Alog P98
0
Molecular Surface Area
274.75
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.272
Admet Ext Ppb Applicability#Md
10.3334
Fda Maximum Daily Dose (Fdamdd)
0.059
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7184
Admet Ext Ppb Applicability#Mdpvalue
0.803362
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
11.6202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000053
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000719
Quantitative Estimate Of Drug Likeness（Qed）
0.887