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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2679
- Core Entity Id
- 6167
- Source Entity Count
- 1
- Preferred Name
- Kuwanon e
- Name En
- Pubchem Id
- 6440408
- Smiles Canonical
- CC(=CCCC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C)C
- Molecular Formula
- C25H28O6
- Molecular Weight
- 424.4930
- Inchikey
- GJFHZVPRFLHEBR-KETROQBRSA-N
- Inchi
- InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C
- Cas Id
- 68401-05-8
- Ob Score
- 1.2139
- Mol Logp
- 5.4507
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4590
- Polar Surface Area
- 107.2200
- Molecular Volume
- 355.6900
- Alogp
- 5.8150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-2-[5-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-2,4-Dihydroxyphenyl]-5,7-Dihydroxychroman-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-[5-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-2,4-Dihydroxyphenyl]-5,7-Dihydroxychroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-2-[5-[(2e)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-2-[5-[(2e)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kuwanon e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kuwanon e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kuwanon E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kuwanon,e
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
桑白皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG BAI PI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-phenyl]-5,7-dihydroxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(S,E)-2-(5-(3,7-Dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,E)-2-(5-(3,7-Dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
68401-05-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
68401-05-8
Role
alias
Source
HERB_v2
Preferred
No
Name
68401-05-8
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50291290
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50291290
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175402
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175402
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4173326
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4173326
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101106252
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101106252
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3514
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3514
Role
alias
Source
HERB_v2
Preferred
No
Name
Kuwanon E
Role
alias
Source
HERB_v2
Preferred
No
Name
Kuwanon E
Role
alias
Source
itcmdb_public
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-[5-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-2,4-Dihydroxyphenyl]-5,7-Dihydroxychroman-4-Onekuwanon,e桑白皮SANG BAI PI(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-phenyl]-5,7-dihydroxy-chroman-4-one(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-chromanone(S,E)-2-(5-(3,7-Dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-68401-05-8BDBM50291290CHEBI:175402CHEMBL4173326DTXSID101106252HY-N35149.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)
Cross References
Trusted external identifiers retained for this final record.
Cas
68401-05-8
Herb
HBIN006586HBIN032425
Tcmsp
MOL012693
Sym Map
SMIT13428
Tcm Id
3111
Pub Chem
644040871439800
Tcmbank
TCMBANKIN010070TCMBANKIN039792
Etcm Ingredient
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-onekuwanon Ekuwanon,e
Itcmdb Generated
ITX-INGREDIENT-9077F907C708ITX-INGREDIENT-D4290653D99FITX-INGREDIENT-D9980A95E079
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62641
Jx
1.79488
Jy
1.85776
Bic
0.67251
Cic
1.32778
Phi
7.20156
Sic
0.73198
Log D
5.691
Sc 0
31
Sc 1
33
Sc 2
47
Type
Other ingredients
Alog P
5.815
Chi 0
22.7064
Chi 1
14.6508
Chi 2
13.9572
In Ch I
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1
Mol Wt
424.4930000000002
Pmi X
500.795
Cas Id
68401-05-8
Energy
41.13
Sc 3 C
12
Sc 3 P
59
Smiles
CC(=CCCC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C)Cc1(O[H])c([H])c(O[C@@]([H])(c2c(O[H])c([H])c(O[H])c(C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])c2[H])C([H])([H])C3=O)c3c(O[H])c1[H]
Zagreb
160
37 Flag
37
Chi 3 C
2.6756
Chi 3 P
10.586
Chi V 0
17.9752
Chi V 1
10.2492
Chi V 2
8.18631
C Count
25
Kappa 1
25.6198
Kappa 2
11.4215
Kappa 3
6.75667
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
-3.62521
Dipole Y
11.6947
Dipole Z
-0.02772
Iac Mean
1.37057
In Ch Ikey
GJFHZVPRFLHEBR-KETROQBRSA-N
Is Chiral
0
Ob Score
1.213921.2139200931.214
Suppress
0
Tcm Name
桑白皮
Chi V 3 C
1.2233
Chi V 3 P
5.32149
Es Sum D O
12.56
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
0.67411
Jurs Rncg
0.13565
Jurs Rncs
7.03497
Jurs Rpcg
0.20936
Jurs Rpcs
1.51698
Jurs Rpsa
0.32588
Jurs Sasa
674.658
Jurs Tasa
454.794
Jurs Tpsa
219.864
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
125.39
Shadow Xz
58.5542
Shadow Yz
39.1652
Shadow Nu
4.68227
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/桑白皮/structure/kuwanon E.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
12.2437
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
40.348
Es Sum Ss O
5.822
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.0615
Kappa 2 Am
9.68056
Kappa 3 Am
5.55281
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
5.231
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.255
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.213
Es Sum Dss C
2.113
Es Sum S Ch3
6.165
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-518.149
Jurs Dpsa 3
96.6091
Jurs Fnsa 1
0.884
Jurs Fnsa 2
-2.35069
Jurs Fnsa 3
-0.13403
Jurs Fpsa 1
0.11599
Jurs Fpsa 2
0.09452
Jurs Fpsa 3
0.00916
Jurs Pnsa 1
596.403
Jurs Pnsa 2
-1585.91
Jurs Pnsa 3
-90.4232
Jurs Ppsa 1
78.2545
Jurs Ppsa 3
6.18589
Jurs Wnsa 1
402.368
Jurs Wnsa 2
-1069.94
Jurs Wnsa 3
-61.0047
Jurs Wpsa 1
52.795
Jurs Wpsa 3
4.17335
Num Pi Bonds
0
Tcm Name En
SANG BAI PI
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
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
2.258
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.803
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
4.12448
Drug Likeness
0.459
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
4.52676
Shadow Xyfrac
0.51595
Shadow Xzfrac
0.7609
Shadow Yzfrac
0.75457
Strain Energy
35.89
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
18.9821
Shadow Ylength
12.8029
Shadow Zlength
4.05401
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)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
1.8579
Admet Solubility
-5.472
Canonical Smiles
CC(=CCCC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C)C
Herb Alias Names
Kuwanon E68401-05-8CHEMBL41733264H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one(S,E)-2-(5-(3,7-Dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-oneCHEBI:175402DTXSID101106252HY-N3514BDBM50291290
Minimized Energy
5.24
Molecular Weight
424.190
Molecular Volume
355.69
Molecular Weight
424.486424.49
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
-5.032
Admet Ext Hepatotoxic
-5.32707
Admet Unknown Alog P98
0
Molecular Surface Area
440.43
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
12.645
Fda Maximum Daily Dose (Fdamdd)
0.9260.979
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.583
Admet Ext Ppb Applicability#Mdpvalue
0.017535
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
12.8535
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
4e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.459