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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2451
- Core Entity Id
- 5911
- Source Entity Count
- 1
- Preferred Name
- 2-(p-hydroxyphenoxy)-5,7-dihydroxy-6-isopentenylchromone
- Name En
- Pubchem Id
- 5318314
- Smiles Canonical
- CC(=CCC1=C(C=C2C(=C1O)C(=O)C=C(O2)OC3=CC=C(C=C3)O)O)C
- Molecular Formula
- C20H18O6
- Molecular Weight
- 354.3580
- Inchikey
- CGFVPOAVSIYUCQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O6/c1-11(2)3-8-14-15(22)9-17-19(20(14)24)16(23)10-18(26-17)25-13-6-4-12(21)5-7-13/h3-7,9-10,21-22,24H,8H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2108
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6070
- Polar Surface Area
- 96.2200
- Molecular Volume
- 267.8800
- Alogp
- 4.7600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(p-Hydroxyphenoxy)-5,7-dihydroxy-6-isopentenylchromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(p-hydroxyphenoxy)-5,7-dihydroxy-6-isopentenylchromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(p-hydroxyphenoxy)-5,7-dihydroxy-6-isopentenylchromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(p-hydroxyphenoxy)-5,7-dihydroxy-6-isopentenylchromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(p-Hydroxyphenoxy)-5,7dihydroxy-6-pernylchromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(p-hydroxyphenoxy)-5,7dihydroxy-6-pernylchromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
朝鲜淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN YIN YANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Epimedium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(p-Hydroxyphenoxy)-5,7dihydroxy-6-pernylchromone朝鲜淫羊藿CHAO XIAN YIN YANG HUOKorean Epimedium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006328HBIN006329
Npass
NPC136685
Tcmid
1060131254
Pub Chem
5318314
Tcmbank
TCMBANKIN038256TCMBANKIN037390
Etcm Ingredient
2-(p-Hydroxyphenoxy)-5,7-dihydroxy-6-isopentenylchromone
Itcmdb Generated
ITX-INGREDIENT-9A8FA810F138
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.86929
Jx
1.84232
Jy
1.93471
Bic
0.74274
Cic
0.83114
Phi
5.1263
Sic
0.82317
Log D
4.633
Sc 0
26
Sc 1
28
Sc 2
40
Alog P
4.76
Chi 0
18.8446
Chi 1
12.3462
Chi 2
11.7209
In Ch I
InChI=1S/C20H18O6/c1-11(2)3-8-14-15(22)9-17-19(20(14)24)16(23)10-18(26-17)25-13-6-4-12(21)5-7-13/h3-7,9-10,21-22,24H,8H2,1-2H3
Mol Wt
354.3580000000001
Pmi X
149.489
Energy
38.17
Sc 3 C
10
Sc 3 P
51
Smiles
CC(=CCC1=C(C=C2C(=C1O)C(=O)C=C(O2)OC3=CC=C(C=C3)O)O)C
Zagreb
136
Chi 3 C
2.18288
Chi 3 P
9.10994
Chi V 0
14.3149
Chi V 1
7.96798
Chi V 2
6.10723
Kappa 1
20.727
Kappa 2
9
Kappa 3
5.09342
Mol Log P
4.210800000000003
Sc 3 Ch
0
Alog P Mr
96.311
Chi 3 Ch
0
Dipole X
-1.96162
Dipole Y
5.19515
Dipole Z
-0.00233
Iac Mean
1.43654
In Ch Ikey
CGFVPOAVSIYUCQ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
朝鲜淫羊藿
Chi V 3 C
0.86855
Chi V 3 P
3.82154
Es Sum D O
12.429
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
3
Hbd Count
3
Iac Total
63.208
Jurs Rasa
0.68159
Jurs Rncg
0.15601
Jurs Rncs
8.1241
Jurs Rpcg
0.2044
Jurs Rpcs
1.72795
Jurs Rpsa
0.3184
Jurs Sasa
554.565
Jurs Tasa
377.989
Jurs Tpsa
176.577
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
101.425
Shadow Xz
51.0088
Shadow Yz
25.158
Shadow Nu
5.24959
Tcm Name2
CHAO XIAN YIN YANG HUO
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/10602.mol2
Reference
417
Chi V 3 Ch
0
Dipole Mag
5.55315
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
29.886
Es Sum Ss O
10.959
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1892
Kappa 2 Am
7.32764
Kappa 3 Am
3.98407
Num Hdonors
3
Num Chains
7
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
7.172
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.23
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.959
Es Sum Dss C
0.438
Es Sum S Ch3
3.798
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-322.7
Jurs Dpsa 3
77.3503
Jurs Fnsa 1
0.79094
Jurs Fnsa 2
-1.82979
Jurs Fnsa 3
-0.1253
Jurs Fpsa 1
0.20905
Jurs Fpsa 2
0.20131
Jurs Fpsa 3
0.01418
Jurs Pnsa 1
438.633
Jurs Pnsa 2
-1014.74
Jurs Pnsa 3
-69.4816
Jurs Ppsa 1
115.933
Jurs Ppsa 3
7.86864
Jurs Wnsa 1
243.251
Jurs Wnsa 2
-562.737
Jurs Wnsa 3
-38.5321
Jurs Wpsa 1
64.2922
Jurs Wpsa 3
4.36368
Num Pi Bonds
0
Tcm Name En
Korean Epimedium
Admet Psa 2 D
97.607
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.292
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
6
Num H Donors
3
Admet Alog P98
4.76
Admet Ext Ppb
0.148096
Drug Likeness
0.607
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
2
Es Count Dss C
3
Es Count S Ch3
2
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
18
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.5159
Shadow Xyfrac
0.60638
Shadow Xzfrac
0.8395
Shadow Yzfrac
0.78959
Strain Energy
35.25
Es Count Ss Ch2
1
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
354.11
Molecular Sasa
554.72
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.8597
Shadow Ylength
9.36532
Shadow Zlength
3.4021
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O)C
Molecular Savol
491.863
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.60454
Admet Solubility
-5.075
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O)C
Minimized Energy
2.92
Molecular Weight
354.110
Molecular Volume
267.88
Molecular Weight
354.353
Num Macro Chains
0
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.656
Admet Ext Hepatotoxic
0.957405
Admet Unknown Alog P98
0
Molecular Surface Area
348.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.292
Admet Ext Ppb Applicability#Md
11.8143
Fda Maximum Daily Dose (Fdamdd)
0.860
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3136
Admet Ext Ppb Applicability#Mdpvalue
0.140228
Molecular Fractional Polar Surface Area
0.275
Admet Ext Hepatotoxic Applicability#Md
12.6313
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001481
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.607