IngredientID 2671
(2s)-2-(3,4-dihydroxyphenyl)-6-[(2e)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychroman-4-one
C25H28O6
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Ingredient: 1Target: 12Links: 12
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2671
- Core Entity Id
- 6158
- Source Entity Count
- 1
- Preferred Name
- (2s)-2-(3,4-dihydroxyphenyl)-6-[(2e)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychroman-4-one
- Name En
- Pubchem Id
- 639465
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C)C
- Molecular Formula
- C25H28O6
- Molecular Weight
- 424.4930
- Inchikey
- XCYSQFHYFNWYFP-CEMXSPGASA-N
- Inchi
- InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C
- Cas Id
- Ob Score
- 1.2126
- Mol Logp
- 5.4507
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3630
- Polar Surface Area
- 107.2200
- Molecular Volume
- 352.9400
- Alogp
- 5.8150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-2-(3,4-Dihydroxyphenyl)-6-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-5,7-Dihydroxychroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-2-(3,4-dihydroxyphenyl)-6-[(2e)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-2-(3,4-dihydroxyphenyl)-6-[(2e)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-6-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-(3,7-dimethyl-2,6-octadienyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
6-geranyl-3',4',5,7-tetrahydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-geranyl-3',4',5,7-tetrahydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
73676-38-7
Role
alias
Source
HERB_v2
Preferred
No
Name
73676-38-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66640
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66640
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL223256
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL223256
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s
Role
alias
Source
TCMBank
Preferred
No
Name
NYMPHAEOL A
Role
alias
Source
HERB_v2
Preferred
No
Name
NYMPHAEOL A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propolin C
Role
alias
Source
HERB_v2
Preferred
No
Name
Propolin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16105856
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16105856
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7795014
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7795014
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diplacone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
diplacone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140400
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385829-01!2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094564
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL909988
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL909992
Role
alias
Source
HERB_v2
Preferred
No
Name
nymphaeol-a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-chromanone(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-chroman-4-one2-(3,4-dihydroxyphenyl)-6-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-(3,7-dimethyl-2,6-octadienyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-6-geranyl-3',4',5,7-tetrahydroxyflavanone73676-38-7CHEBI:66640CHEMBL223256InChI=1/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/sNYMPHAEOL APropolin CSCHEMBL16105856SCHEMBL7795014Diplacone2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-oneLMPK12140400NCGC00385829-01!2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-oneNS00094564SCHEMBL909988SCHEMBL909992nymphaeol-a苦蔘Sophora flavescens2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006578HBIN024221
Npass
NPC213896
Tcmid
37834
Tcmsp
MOL006632
Sym Map
SMIT08217
Pub Chem
63946514539948
Tcmbank
TCMBANKIN010174TCMBANKIN024012TCMBANKIN003029
Etcm Ingredient
nymphaeol-a
Itcmdb Generated
ITX-INGREDIENT-03CB679355B9ITX-INGREDIENT-B10F9968A151
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.81996
Jx
1.78867
Jy
1.85336
Bic
0.7084
Cic
1.13423
Phi
7.20156
Sic
0.77105
Log D
5.793
Sc 0
31
Sc 1
33
Sc 2
47
Type
Other ingredients
Alog P
5.815
Chi 0
22.7064
Chi 1
14.6676
Chi 2
13.8171
In Ch I
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1
Mol Wt
424.4930000000002
Pmi X
266.702
Energy
40.04
Sc 3 C
12
Sc 3 P
60
Smiles
CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C)C
Zagreb
160
37 Flag
37
Chi 3 C
2.57937
Chi 3 P
10.9459
Chi V 0
17.9752
Chi V 1
10.2552
Chi V 2
8.15268
C Count
25
Kappa 1
25.6198
Kappa 2
11.4215
Kappa 3
6.53333
Mol Log P
5.450700000000007
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
120.168
Chi 3 Ch
0
Dipole X
4.02756
Dipole Y
5.18721
Dipole Z
-0.23666
Iac Mean
1.37057
In Ch Ikey
XCYSQFHYFNWYFP-CEMXSPGASA-N
Is Chiral
0
Ob Score
1.2125788811.2125791.213
Suppress
0
Tcm Name
苦蔘
Chi V 3 C
1.20389
Chi V 3 P
5.38207
Es Sum D O
12.793
Es Sum T N
0
E Adj Equ
461.799
E Adj Mag
616.131
Hba Count
2
Hbd Count
4
Iac Total
80.8638
Jurs Rasa
0.70317
Jurs Rncg
0.13303
Jurs Rncs
5.90132
Jurs Rpcg
0.1961
Jurs Rpcs
1.32623
Jurs Rpsa
0.29682
Jurs Sasa
666.353
Jurs Tasa
468.561
Jurs Tpsa
197.792
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
125.334
Shadow Xz
61.4897
Shadow Yz
34.4444
Shadow Nu
5.0131
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/nymphaeol-a.mol2
Chi V 3 Ch
0
Dipole Mag
6.57149
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
40.389
Es Sum Ss O
5.845
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.0615
Kappa 2 Am
9.68056
Kappa 3 Am
5.36098
Num Hdonors
4
Num Chains
9
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
5.544
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.042
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.098
Es Sum Dss C
2.072
Es Sum S Ch3
6.1
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-491.488
Jurs Dpsa 3
90.7571
Jurs Fnsa 1
0.86878
Jurs Fnsa 2
-2.35373
Jurs Fnsa 3
-0.12562
Jurs Fpsa 1
0.13121
Jurs Fpsa 2
0.11416
Jurs Fpsa 3
0.01058
Jurs Pnsa 1
578.92
Jurs Pnsa 2
-1568.41
Jurs Pnsa 3
-83.7037
Jurs Ppsa 1
87.4325
Jurs Ppsa 3
7.05341
Jurs Wnsa 1
385.765
Jurs Wnsa 2
-1045.11
Jurs Wnsa 3
-55.7762
Jurs Wpsa 1
58.2609
Jurs Wpsa 3
4.70006
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.064
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.701
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
5.815
Admet Ext Ppb
0.368636
Drug Likeness
0.363
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
2
Es Count Dss C
3
Es Count S Ch3
3
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
6
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
17
Organic Count
31
Rad Of Gyration
3.91305
Shadow Xyfrac
0.55202
Shadow Xzfrac
0.77029
Shadow Yzfrac
0.76052
Strain Energy
35.26
Es Count Ss Ch2
4
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
424.189
Molecular Sasa
661.872
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.0044
Shadow Ylength
11.3497
Shadow Zlength
3.99041
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C
Molecular Savol
580.186
Molecule Weight
424.53
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.98191
Admet Solubility
-5.44
Canonical Smiles
CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C)C
Herb Alias Names
NYMPHAEOL APropolin C73676-38-7CHEBI:666406-geranyl-3',4',5,7-tetrahydroxyflavanone(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-oneCHEMBL223256SCHEMBL7795014SCHEMBL16105856
Minimized Energy
4.78
Molecular Weight
424.190
Molecular Volume
352.94
Molecular Weight
424.5 g/mol
Num Macro Chains
0
Molecular Formula
C25H28O6
Molecular Formula
C25H28O6
Molecular Formula
C25H28O6
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.917
Admet Ext Hepatotoxic
-6.01301
Admet Unknown Alog P98
0
Molecular Surface Area
440.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.289
Admet Ext Ppb Applicability#Md
12.4705
Fda Maximum Daily Dose (Fdamdd)
0.454
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7321
Admet Ext Ppb Applicability#Mdpvalue
0.029069
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
12.8454
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
4e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.363