ITCMDBv1
IngredientID 6676

Afzelin

C21H20O10

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 1Target: 11Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6676
Core Entity Id
10599
Source Entity Count
1
Preferred Name
Afzelin
Name En
Pubchem Id
131801623
Smiles Canonical
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
Molecular Formula
C21H20O10
Molecular Weight
432.3810
Inchikey
OHOBPOYHROOXEI-DMRFYQCKSA-N
Inchi
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Cas Id
482-39-3
Ob Score
14.5388
Mol Logp
0.7831
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.3480
Polar Surface Area
166.1400
Molecular Volume
315.2100
Alogp
0.8310

Names

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

Name
5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol 3-O-Glucorhamnoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol Rhamnoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Afzelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Afzelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Afzelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Afzelin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Afzelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
KAEMPFEROL 3-O-GLUCORHAMNOSIDE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
KAEMPFEROL 3-O-GLUCORHAMNOSIDE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kaempferol 3-O-Glucorhamnoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol 3-O-Rhamnoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol 3-O-rhamnoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaempferol 3-O-rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kaempferol 3-o-glucorhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol 3-o-glucorhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol 3-o-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol 3-o-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol rhamnoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaempferol-3-Rhamnoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol-3-o-alpha-l-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-3-o-alpha-l-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol-3-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol-3-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-3-rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kaempferol-３-Ｏ- Rhamnoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol-３-Ｏ- rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
赤杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鱼腥草; 大金牛草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
麻黄(草麻黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MA HUANG;BAI GUO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YU XING CAO; DA JIN NIU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ephedra;Ginkgo Ieaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
HeartIeaf Houttuynia; Chinese MiIkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Japanese Alder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
482-39-3
Role
alias
Source
HERB_v2
Preferred
No
Name
482-39-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
Afzelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Afzelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Afzeloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Afzeloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
KAEMPFEROL 3-O-GLUCORHAMNOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
KAEMPFEROL 3-O-GLUCORHAMNOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3-O-alpha-L-rhamnopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol 3-O-alpha-L-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3-O-alpha-L-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
kaempferol-3-o-beta-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
kaempferol-3-o-beta-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound 4 Eriobotrya japonica
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
kaempferol 3-O-alpha-L-rhamnopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kaempferol,3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
矮地茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI DI CHA
Role
TCM_name_en
Source
TCMBank
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
kaempferol-3-O-a-L-rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Epimedium sagittatum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Epimedium Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-ChromoneKaempferol 3-O-GlucorhamnosideKaempferol RhamnosideKaempferol 3-O-RhamnosideKaempferol-3-RhamnosideKaempferol-3-o-alpha-l-rhamnosideKaempferol-３-Ｏ- Rhamnoside赤杨鱼腥草; 大金牛草麻黄(草麻黄)CHI YANGMA HUANG;BAI GUO YEYU XING CAO; DA JIN NIU CAOChinese Ephedra;Ginkgo IeafHeartIeaf Houttuynia; Chinese MiIkwortJapanese Alder482-39-35,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenoneAfzelosideKaempferinKaempferol 3-O-alpha-L-rhamnopyranosideKaempferol 3-O-alpha-L-rhamnosideKaempferol 3-rhamnosidekaempferol-3-o-beta-rhamnosideCompound 4 Eriobotrya japonicakaempferol,3-o-alpha-l-rhamnopyranoside矮地茶AI DI CHA9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)kaempferol-3-O-a-L-rhamnoside淫羊藿Epimedium sagittatumEpimedium Herb13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
482-39-3
Herb
HBIN011260HBIN014792HBIN031852HBIN031911HBIN031920HBIN031930HBIN031970HBIN031971
Npass
NPC102803NPC111929NPC218258NPC68670
Tcmid
12078237892428632032360843682637179389993996340219
Tcmsp
MOL004356MOL004362MOL010168MOL010961MOL012777MOL012799
Sym Map
SMIT02074SMIT06290SMIT06293SMIT11238SMIT11924SMIT13508SMIT16153SMIT19496SMIT24874SMIT24907
Tcm Id
1182311824209853235
Pub Chem
1318016231353980811391549615558501228386165316673
Tcmbank
TCMBANKIN000251TCMBANKIN019336TCMBANKIN023657TCMBANKIN030861TCMBANKIN041469TCMBANKIN042493TCMBANKIN055009TCMBANKIN056291TCMBANKIN060161TCMBANKIN002758TCMBANKIN043744TCMBANKIN052248
Etcm Ingredient
AfzelinKAEMPFEROL 3-O-GLUCORHAMNOSIDEKaempferol 3-O-rhamnosideKaempferol rhamnosideCompound 4 Eriobotrya japonicakaempferol,3-o-alpha-l-rhamnopyranoside
Itcmdb Generated
ITX-INGREDIENT-0528D94DA528ITX-INGREDIENT-4999F9B679C7ITX-INGREDIENT-5974AB835DB2ITX-INGREDIENT-7C3F5D30B1B4ITX-INGREDIENT-B947E1ABCEDDITX-INGREDIENT-BA370E92132EITX-INGREDIENT-BB9A87031ED2ITX-INGREDIENT-C42088FD6D9AITX-INGREDIENT-DEF82D06C9B1ITX-INGREDIENT-E0923354E9F7ITX-INGREDIENT-FBB705D9D139ITX-INGREDIENT-05B4FA636D6AITX-INGREDIENT-BF0FF906DD1DITX-INGREDIENT-70999641F537ITX-INGREDIENT-BF03DB877703ITX-INGREDIENT-B0D62571113C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.93775
Jx
1.71402
Jy
1.82414
Bic
0.73025
Cic
1.01644
Phi
5.74604
Sic
0.79483
Log D
-0.2970.389
Sc 0
31
Sc 1
34
Sc 2
51
Type
Other ingredients
Alog P
0.831
Chi 0
22.4469
Chi 1
14.6676
Chi 2
14.1199
In Ch I
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21+/m0/s1InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
Mol Wt
432.381
Pmi X
555.572555.798557.272
Cas Id
482-39-3
Energy
59.9860.6370.88
Sc 3 C
14
Sc 3 P
70
Smiles
C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(C(c3c(O1)c([H])c(O[H])c([H])c3O[H])=O)O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H]C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O3)C(=O)c4c(c([H])c(O[H])c([H])c4O[H])O1CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC=C(C=C4)O)O)O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)Oc1([H])c(O[H])c(C(=O)C(O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])O[C@@]2([H])C([H])([H])[H])=C(c3c([H])c([H])c(O[H])c([H])c3[H])O4)c4c([H])c1O[H]
Zagreb
170
37 Flag
37
Chi 3 C
2.70183
Chi 3 P
12.3033
Chi V 0
16.1671
Chi V 1
9.35577
Chi V 2
7.27356
C Count
21
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.8
Mol Log P
0.7830999999999995
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
104.621
Chi 3 Ch
0
Dipole X
0.877670.882894.85299
Dipole Y
2.977235.28955.29212
Dipole Z
0.317161.053641.05612
Iac Mean
1.51759
In Ch Ikey
SOSLMHZOJATCCP-AEIZVZFYSA-NSOSLMHZOJATCCP-MKMJNHTISA-N
Is Chiral
0
Ob Score
14.53884814.5388481314.5392.6876272.6876270292.6883.83410498141.885.3095535.3095534855.31
Suppress
01
Tcm Name
赤杨郁李仁鱼腥草; 大金牛草麻黄(草麻黄)
Chi V 3 C
1.02131
Chi V 3 P
5.089545.08955
Es Sum D O
13.204
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.499040.499420.50395
Jurs Rncg
0.10524
Jurs Rncs
4.059614.51068
Jurs Rpcg
0.1426
Jurs Rpcs
1.067731.10217
Jurs Rpsa
0.496040.500570.50095
Jurs Sasa
582.307589.488589.515
Jurs Tasa
293.454294.179294.42
Jurs Tpsa
288.853295.095295.309
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
111.016112.706112.728
Shadow Xz
50.031150.066452.201
Shadow Yz
45.629345.647445.925
Shadow Nu
2.928182.991462.99207
Tcm Name2
CHI YANGMA HUANG;BAI GUO YE Prunus japonicaYU XING CAO; DA JIN NIU CAO
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/209.mol2/TCM_database/2003_3d_all/4666.mol2/TCM_database/2007_3d_all/12082.mol2/TCM_database/3.泻下药(13-13)/2.润下药(2-2)/郁李仁/Prunus japonica/Structure/afzelin.mol2
Reference
2, 62, 6, 603, 660, 4205, 4535, 4544, 4669, 49962603
Chi V 3 Ch
0
Dipole Mag
5.465215.467385.70228
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
59.661
Es Sum Ss O
16.754
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.20416
Kappa 3 Am
3.92134
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.659
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.05
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.406
Es Sum S Ch3
1.452
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-358.171-382.259-382.286
Jurs Dpsa 3
120.47122.371122.442
Jurs Fnsa 1
0.807540.824220.82423
Jurs Fnsa 2
-2.97395-3.0354-3.03543
Jurs Fnsa 3
-0.18571-0.18792-0.18805
Jurs Fpsa 1
0.175760.175770.19245
Jurs Fpsa 2
0.275560.275570.30173
Jurs Fpsa 3
0.019660.02118
Jurs Pnsa 1
470.239485.873485.901
Jurs Pnsa 2
-1731.75-1789.33-1789.43
Jurs Pnsa 3
-108.135-110.777-110.849
Jurs Ppsa 1
103.615112.068
Jurs Ppsa 3
11.593812.3344
Jurs Wnsa 1
273.824286.416286.446
Jurs Wnsa 2
-1008.41-1054.79-1054.89
Jurs Wnsa 3
-62.968-65.3046-65.3439
Jurs Wpsa 1
61.079761.082565.2581
Jurs Wpsa 3
6.834426.834747.18243
Num Pi Bonds
0
Tcm Name En
Chinese Ephedra;Ginkgo Ieaf HeartIeaf Houttuynia; Chinese MiIkwortJapanese AlderPrunus japonica
Level1 Name
3.泻下药(13-13)
Level2 Name
2.润下药(2-2)
Admet Psa 2 D
168.984
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.112
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
0.831
Admet Ext Ppb
-12.0005
Drug Likeness
0.348
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
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
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.814163.825383.8258
Shadow Xyfrac
0.533780.53529
Shadow Xzfrac
0.637360.65897
Shadow Yzfrac
0.646590.64841
Strain Energy
42.0542.0652.8
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
432.106
Molecular Sasa
590.124
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.230215.325415.3293
Shadow Ylength
13.617213.776613.7774
Shadow Zlength
5.122015.124335.20124
Level1 Name En
purgative medicinal
Level2 Name En
laxative medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Molecular Savol
522.291
Molecule Weight
432.41
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.26205
Admet Solubility
-3.398
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Herb Alias Names
kaempferol-3-O-alpha-L-rhamnoside5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Minimized Energy
17.9218.0818.58
Molecular Weight
432.110
Molecular Volume
315.21315.55318.64
Molecular Weight
432.377432.38432.4 g/mol
Molecule Formula
C21H20O10
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2074.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.425
Admet Ext Hepatotoxic
1.20413
Admet Unknown Alog P98
0
Molecular Surface Area
392.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.465
Admet Ext Ppb Applicability#Md
12.868
Fda Maximum Daily Dose (Fdamdd)
0.0210.0270.0310.045
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4097
Admet Ext Ppb Applicability#Mdpvalue
0.00872
Molecular Fractional Polar Surface Area
0.423
Admet Ext Hepatotoxic Applicability#Md
10.918
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001193
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008019
Quantitative Estimate Of Drug Likeness（Qed）
0.348