Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 24Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11457
- Core Entity Id
- 15902
- Source Entity Count
- 1
- Preferred Name
- Aromadedrin
- Name En
- Pubchem Id
- 122850
- Smiles Canonical
- C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Molecular Formula
- C15H12O6
- Molecular Weight
- 288.2550
- Inchikey
- PADQINQHPQKXNL-LSDHHAIUSA-N
- Inchi
- InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Cas Id
- 56297-98-4
- Ob Score
- 23.0388
- Mol Logp
- 1.4807
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6330
- Polar Surface Area
- 107.2200
- Molecular Volume
- 211.2800
- Alogp
- 1.7210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aromadedrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aromadendrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydrokaempferol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-aromadendrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aromadedrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aromadedrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aromadedrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aromadendrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aromadendrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aromadendrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aromadendrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aromadendrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aromadendrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrokaempferol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrokaempferol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrokaempferol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrokaempferol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
aromadendrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枳椇子,桃枝,巴旦杏仁;侧柏叶;山桃茎白皮;桃茎白皮;桑枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
蛇葡萄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鸡血藤;菟丝子;鹤草芽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE PU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHI JU ZI;TAO ZHI;BA DAN XING REN;CE BAI YE;SHAN TAO JING BAI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AmpeIopsis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Japanese Raisin Tree Seed ;Peach Juvenile Branch ;AmygdaIate Apricot Seed;Chinese Arborvitae Leaf;David Peach Bast;Peach Bast ;White Mulberry Branch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
spatholobus stem;Cuscuta chinensis;Agrimonia pilosa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Dihydrokaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Dihydrokaempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-aromadendrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-dihydrokaempferol 7-oxoanion
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+)-dihydrokaempferol 7-oxoanion
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(4-hydroxyphenyl)-3,7-bis(oxidanyl)-4-oxidanylidene-2,3-dihydrochromen-5-olate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-2-(4-hydroxyphenyl)-3,7-bis(oxidanyl)-4-oxidanylidene-2,3-dihydrochromen-5-olate
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-olate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-olate
Role
alias
Source
TCMBank
Preferred
No
Name
480-20-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-20-6
Role
alias
Source
HERB_v2
Preferred
No
Name
A827424
Role
alias
Source
TCMBank
Preferred
No
Name
A827424
Role
alias
Source
SymMap_v2
Preferred
No
Name
Aromadedrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Aromadedrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aromadendrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aromadendrol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:57294
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:57294
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol
Role
alias
Source
TCMBank
Preferred
No
Name
aglycone
Role
alias
Source
TCMBank
Preferred
No
Name
aromadendrin
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydrokaempferol
Role
alias
Source
TCMBank
Preferred
No
Name
katuranin
Role
alias
Source
itcmdb_public
Preferred
No
Name
katuranin
Role
alias
Source
HERB_v2
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33);13.补虚药(60-62);18.驱虫药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal;tonifying and replenishing medicinal;worm-expelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11);2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal;yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S)-3,5,7-Trihydroxy-2-(4-Hydroxyphenyl)Chroman-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R)-3,5,7-Trihydroxy-2-(4-Hydroxyphenyl)Chroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-dihydrokaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-3,4',5,7-Tetrahydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001156
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-K00682732-001-01-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:139432
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1933859
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001128
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169622-01
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3437565
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3438673
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AromadendrinDihydrokaempferol(+)-aromadendrinAromadendrol枳椇子,桃枝,巴旦杏仁;侧柏叶;山桃茎白皮;桃茎白皮;桑枝蛇葡萄高良姜鸡血藤;菟丝子;鹤草芽SHE PU TAOZHI JU ZI;TAO ZHI;BA DAN XING REN;CE BAI YE;SHAN TAO JING BAI PIAlpinia officinarumAmpeIopsisJapanese Raisin Tree Seed ;Peach Juvenile Branch ;AmygdaIate Apricot Seed;Chinese Arborvitae Leaf;David Peach Bast;Peach Bast ;White Mulberry Branchspatholobus stem;Cuscuta chinensis;Agrimonia pilosa(+)-Dihydrokaempferol(+)-dihydrokaempferol 7-oxoanion(2R,3R)-2-(4-hydroxyphenyl)-3,7-bis(oxidanyl)-4-oxidanylidene-2,3-dihydrochromen-5-olate(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chroman-4-one(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-olate480-20-6A827424CHEBI:57294Kaempferolaglyconekaturanin17.温里药(11-13)8.活血化瘀药(33-33);13.补虚药(60-62);18.驱虫药(9-9)blood-activating and stasis-resolving medicinal;tonifying and replenishing medicinal;worm-expelling medicinalinterior-warming medicinal2.活血调经药(11-11);2.补阳药(22-23)blood-activating menstruationregulating medicinal;yang-tonifying medicinal(2S,3S)-3,5,7-Trihydroxy-2-(4-Hydroxyphenyl)Chroman-4-One(2S,3R)-3,5,7-Trihydroxy-2-(4-Hydroxyphenyl)Chroman-4-One(-)-dihydrokaempferol(2S,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-chromanone(2S,3S)-3,4',5,7-Tetrahydroxyflavanone(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-oneACon1_001156BRD-K00682732-001-01-3CHEBI:139432CHEMBL1933859MEGxp0_001128NCGC00169622-01SCHEMBL3437565SCHEMBL3438673
Cross References
Trusted external identifiers retained for this final record.
Cas
56297-98-4480-20-6
Herb
HBIN016882HBIN016893HBIN016898HBIN023915HBIN006625HBIN006701
Npass
NPC162806NPC326506NPC62290NPC117897NPC142731
Tcmid
24425254163257417641765
Tcmsp
MOL004569MOL000730MOL000741
Sym Map
SMIT02129SMIT06463SMIT23590SMIT03268SMIT03274SMIT14385
Tcm Id
13798216766630
Pub Chem
122850114490869838882
Tcmbank
TCMBANKIN022767TCMBANKIN036043TCMBANKIN050629TCMBANKIN055152TCMBANKIN058233TCMBANKIN021067
Etcm Ingredient
(+)-aromadendrin
Itcmdb Generated
ITX-INGREDIENT-0C079FCCA552ITX-INGREDIENT-25861D6C1582ITX-INGREDIENT-41C5A581583DITX-INGREDIENT-685C2E045B95ITX-INGREDIENT-70A907290C43ITX-INGREDIENT-ECAF679BBCF2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.59446
Jx
1.99207
Jy
2.09117
Bic
0.73253
Cic
0.79785
Phi
3.32264
Sic
0.81835
Log D
1.5971.71
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
1.721
Chi 0
15.1459
Chi 1
9.96923
Chi 2
9.52903
In Ch I
InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
Mol Wt
288.2549999999999
Pmi X
119.61120.065120.09120.354
Cas Id
56297-98-4
Energy
36.7838.138.5238.58
Sc 3 C
9
Sc 3 P
46
Smiles
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)Oc1(O[H])c(C(=O)[C@]([H])(O[H])[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c([H])c(O[H])c1[H]c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])[C@]([H])(O[H])C3=O)c3c(O[H])c1[H]c1([H])c(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])[C@@]([H])(O[H])C3=O)c3c1O[H]c1([H])c(O[H])c([H])c([H])c([C@]2([H])Oc3c(c(O[H])c([H])c(O[H])c3[H])C(=O)[C@@]2([H])O[H])c1[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.778471.77848
Chi 3 P
8.0334
Chi V 0
10.7242
Chi V 1
6.20972
Chi V 2
4.7771
C Count
15
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.06238
Mol Log P
1.480700000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
71.767
Chi 3 Ch
0
Dipole X
1.394822.176122.187323.66269
Dipole Y
0.421652.873462.974253.33164
Dipole Z
-0.01703-0.025340.020120.02175
Iac Mean
1.49491
In Ch Ikey
PADQINQHPQKXNL-LSDHHAIUSA-N
Is Chiral
0
Ob Score
23.0388077123.039
Suppress
0
Tcm Name
枳椇子,桃枝,巴旦杏仁;侧柏叶;山桃茎白皮;桃茎白皮;桑枝蛇葡萄高良姜鸡血藤;菟丝子;鹤草芽
Admet Bbb
-1.354
Chi V 3 C
0.63277
Chi V 3 P
3.34347
Es Sum D O
12.178
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
49.3323
Jurs Rasa
0.511560.512160.512880.51533
Jurs Rncg
0.16772
Jurs Rncs
5.391185.606835.714655.7506
Jurs Rpcg
0.22686
Jurs Rpcs
1.315021.4794
Jurs Rpsa
0.484660.487110.487830.48843
Jurs Sasa
442.344445.242446.633447.841
Jurs Tasa
226.552228.484229.45229.691
Jurs Tpsa
215.792218.15
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.065478.080578.244478.2495
Shadow Xz
41.314641.326941.349741.3987
Shadow Yz
25.7925.831125.924225.9307
Shadow Nu
3.35363.354143.359383.36
Tcm Name2
SHE PU TAOZHI JU ZI;TAO ZHI;BA DAN XING REN;CE BAI YE;SHAN TAO JING BAI PI
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/aromadendrin.mol2/TCM_database/2003_3d_all/622.mol2/TCM_database/2003_3d_all/625.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/鸡血藤/3D/Dihydrokaempferol.mol2
Reference
5526, 391, 658, 660
Chi V 3 Ch
0
Dipole Mag
3.611323.611923.685373.68694
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
38.538
Es Sum Ss O
5.529
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8731
Kappa 2 Am
5.02955
Kappa 3 Am
2.3513
Num Hdonors
4
Num Chains
6
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
8.06
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.317
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.689
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-320.132-325.445-325.87-329.01
Jurs Dpsa 3
87.021487.486188.036188.2023
Jurs Fnsa 1
0.85950.86480.867320.86786
Jurs Fnsa 2
-1.95641-1.96848-1.97422-1.97544
Jurs Fnsa 3
-0.18074-0.18174-0.18193-0.18236
Jurs Fpsa 1
0.132130.132670.135190.14049
Jurs Fpsa 2
0.115960.116430.118650.1233
Jurs Fpsa 3
0.014790.014840.015120.01575
Jurs Pnsa 1
382.687383.895386.252388.426
Jurs Pnsa 2
-871.072-873.821-879.186-884.134
Jurs Pnsa 3
-80.4702-80.475-81.3868-81.4468
Jurs Ppsa 1
58.449359.415460.381562.5553
Jurs Ppsa 3
6.546396.649346.755557.01594
Jurs Wnsa 1
169.813170.388172.513173.953
Jurs Wnsa 2
-386.529-387.838-392.674-395.952
Jurs Wnsa 3
-35.5976-35.8287-36.3768-36.4483
Jurs Wpsa 1
25.854726.608726.968427.8523
Jurs Wpsa 3
2.895752.977853.017253.12379
Num Pi Bonds
0
Tcm Name En
Alpinia officinarumAmpeIopsisJapanese Raisin Tree Seed ;Peach Juvenile Branch ;AmygdaIate Apricot Seed;Chinese Arborvitae Leaf;David Peach Bast;Peach Bast ;White Mulberry Branchspatholobus stem;Cuscuta chinensis;Agrimonia pilosa
Level1 Name
17.温里药(11-13)8.活血化瘀药(33-33);13.补虚药(60-62);18.驱虫药(9-9)
Level2 Name
2.活血调经药(11-11);2.补阳药(22-23)
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.469
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
1.721
Admet Ext Ppb
-7.77939
Drug Likeness
0.633
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
0
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
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.229933.23123.236353.23644
Shadow Xyfrac
0.644760.645580.64637
Shadow Xzfrac
0.73360.736360.73706
Shadow Yzfrac
0.715340.715360.71957
Strain Energy
34.0834.1634.4334.97
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
288.063
Molecular Sasa
442.942
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.728813.729513.73113.746
Shadow Ylength
8.796898.816848.817848.81939
Shadow Zlength
4.086154.086714.094394.09819
Level1 Name En
blood-activating and stasis-resolving medicinal;tonifying and replenishing medicinal;worm-expelling medicinalinterior-warming medicinal
Level2 Name En
blood-activating menstruationregulating medicinal;yang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular Savol
395.332
Molecule Weight
288.27
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.31159
Admet Solubility
-2.449
Canonical Smiles
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Herb Alias Names
aromadendrindihydrokaempferol480-20-6(+)-Dihydrokaempferolkaturanin(+)-aromadendrinAromadendrol(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chroman-4-one(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Minimized Energy
2.623.134.094.5
Molecular Weight
288.060
Molecular Volume
211.28211.63214.37216.77
Molecular Weight
288.25 g/mol288.252
Molecule Formula
C15H12O6
Num Macro Chains
0
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.952
Admet Ext Hepatotoxic
-2.95872
Admet Unknown Alog P98
0
Molecular Surface Area
261.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.432
Admet Ext Ppb Applicability#Md
11.6661
Fda Maximum Daily Dose (Fdamdd)
0.201
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.408
Admet Ext Ppb Applicability#Mdpvalue
0.186257
Molecular Fractional Polar Surface Area
0.409
Admet Ext Hepatotoxic Applicability#Md
10.6504
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000099e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.017739
Quantitative Estimate Of Drug Likeness（Qed）
0.634