ITCMDBv1
IngredientID 8826

8-(delta2-isopentenyl)-5,7,3',4'-tetrahydroxyflavone

C20H18O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8826
Core Entity Id
12978
Source Entity Count
1
Preferred Name
8-(delta2-isopentenyl)-5,7,3',4'-tetrahydroxyflavone
Name En
Pubchem Id
5318626
Smiles Canonical
C=C(C)CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
Molecular Formula
C20H18O6
Molecular Weight
354.3580
Inchikey
OZAXEQSFFWNBNQ-UHFFFAOYSA-N
Inchi
InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-16(24)19-17(25)9-18(26-20(12)19)11-4-6-13(21)15(23)7-11/h4,6-9,21-24H,1,3,5H2,2H3
Isomeric Smiles
CC(=C)CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O
Cas Id
Ob Score
Mol Logp
3.7911
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.4190
Polar Surface Area
107.2200
Molecular Volume
266.1600
Alogp
4.0790

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
8-(DELTA2-Isopentenyl)-5,7,3',4'-tetrahydroxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-(DELTA2-Isopentenyl)-5,7,3',4'-tetrahydroxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-(delta2-isopentenyl)-5,7,3',4'-tetrahydroxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-(delta2-isopentenyl)-5,7,3',4'-tetrahydroxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苍耳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Cocklebur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8-(Δ2-Isopentenyl)-5,7,3',4'-tetrahydroxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

苍耳CANG ERSiberian Cocklebur8-(Δ2-Isopentenyl)-5,7,3',4'-tetrahydroxyflavone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013700HBIN013913
Npass
NPC161414
Tcmid
1158731366
Pub Chem
5318626
Tcmbank
TCMBANKIN009726TCMBANKIN015066TCMBANKIN058720
Etcm Ingredient
8-(DELTA2-Isopentenyl)-5,7,3',4'-tetrahydroxyflavone
Itcmdb Generated
ITX-INGREDIENT-4F0F50F215CEITX-INGREDIENT-A2A6A6C395F7ITX-INGREDIENT-EA6A52F9D8F0

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.5616
Jx
2.0247
Jy
2.10861
Bic
0.68368
Cic
1.13883
Phi
4.86271
Sic
0.75771
Log D
3.676
Sc 0
26
Sc 1
28
Sc 2
41
Alog P
4.079
Chi 0
19.0077
Chi 1
12.2738
Chi 2
11.803
In Ch I
InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-16(24)19-17(25)9-18(26-20(12)19)11-4-6-13(21)15(23)7-11/h4,6-9,21-24H,1,3,5H2,2H3
Mol Wt
354.3580000000001
Pmi X
337.046
Energy
35.02
Sc 3 C
11
Sc 3 P
54
Smiles
c1(O[H])c(C([H])([H])C([H])([H])C(C([H])([H])[H])=C([H])[H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1[H]
Zagreb
138
Chi 3 C
2.30336
Chi 3 P
9.46513
Chi V 0
14.1134
Chi V 1
7.96019
Chi V 2
6.23299
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
4.54321
Mol Log P
3.791100000000003
Sc 3 Ch
0
Alog P Mr
96.993
Chi 3 Ch
0
Dipole X
-6.5422
Dipole Y
1.04867
Dipole Z
0.00057
Iac Mean
1.43654
In Ch Ikey
OZAXEQSFFWNBNQ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
苍耳
Chi V 3 C
0.9113
Chi V 3 P
4.12223
Es Sum D O
12.516
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
2
Hbd Count
4
Iac Total
63.208
Jurs Rasa
0.61718
Jurs Rncg
0.14991
Jurs Rncs
5.4936
Jurs Rpcg
0.2191
Jurs Rpcs
1.69341
Jurs Rpsa
0.38281
Jurs Sasa
555.304
Jurs Tasa
342.726
Jurs Tpsa
212.578
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
102.103
Shadow Xz
40.2403
Shadow Yz
35.0921
Shadow Nu
4.21976
Tcm Name2
CANG ER
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4488.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.6257
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
39.388
Es Sum Ss O
5.806
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1892
Kappa 2 Am
6.95087
Kappa 3 Am
3.53249
Num Hdonors
4
Num Chains
8
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
5.139
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.378
Es Sum Aas N
0
Es Sum D Ch2
3.823
Es Sum Dds N
0
Es Sum Ds Ch
1.187
Es Sum Dss C
0.55
Es Sum S Ch3
1.847
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-384.303
Jurs Dpsa 3
91.7802
Jurs Fnsa 1
0.84602
Jurs Fnsa 2
-2.03404
Jurs Fnsa 3
-0.15369
Jurs Fpsa 1
0.15397
Jurs Fpsa 2
0.13583
Jurs Fpsa 3
0.01159
Jurs Pnsa 1
469.803
Jurs Pnsa 2
-1129.51
Jurs Pnsa 3
-85.3422
Jurs Ppsa 1
85.5003
Jurs Ppsa 3
6.43799
Jurs Wnsa 1
260.884
Jurs Wnsa 2
-627.22
Jurs Wnsa 3
-47.3909
Jurs Wpsa 1
47.4786
Jurs Wpsa 3
3.57504
Num Pi Bonds
0
Tcm Name En
Siberian Cocklebur
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
0.95
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
4
Admet Alog P98
4.078
Admet Ext Ppb
2.65191
Drug Likeness
0.419
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.23789
Shadow Xyfrac
0.5679
Shadow Xzfrac
0.82407
Shadow Yzfrac
0.82363
Strain Energy
34.48
Es Count Ss Ch2
2
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
546.697
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3546
Shadow Ylength
12.5248
Shadow Zlength
3.40175
Admet Bbb Level
4
Isomeric Smiles
CC(=C)CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O
Molecular Savol
485.082
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
2.01177
Admet Solubility
-4.362
Canonical Smiles
CC(=C)CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O
Minimized Energy
0.54
Molecular Weight
354.110
Molecular Volume
266.16
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
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.288
Admet Ext Hepatotoxic
-1.46609
Admet Unknown Alog P98
0
Molecular Surface Area
346.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
107.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.35
Admet Ext Ppb Applicability#Md
11.7786
Fda Maximum Daily Dose (Fdamdd)
0.276
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7003
Admet Ext Ppb Applicability#Mdpvalue
0.150503
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
12.4595
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005562
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.419