ITCMDBv1
IngredientID 350

Reynoutrin

C20H18O11

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
350
Core Entity Id
3333
Source Entity Count
1
Preferred Name
Reynoutrin
Name En
Pubchem Id
121540514
Smiles Canonical
O=c1c(O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
Molecular Formula
C20H18O11
Molecular Weight
434.3530
Inchikey
BDCDNTVZSILEOY-WNJKXWAASA-N
Inchi
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15+,17-,20+/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O)O)O
Cas Id
22255-13-6
Ob Score
29.6497
Mol Logp
0.1002
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.2760
Polar Surface Area
186.3600
Molecular Volume
309.3800
Alogp
0.2110

Names

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

Name
2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3R,4S,5S)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Guaijaverin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Guajavarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Reynoutrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3R,4S,5S)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guaijaverin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guaijaverin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Guaijaverin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guaijaverin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Guaijaverin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guajavarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guajavarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guajavarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polystachoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polystachoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polystachoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quercetin-3-o-alpha-l-arabinopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-o-alpha-l-arabinopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-xyloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-xyloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Reynoutrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Reynoutrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Reynoutrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reynoutrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
guajavarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
多穗蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
虎杖;苦树皮;吊干麻;何首乌;番石榴叶;茴香茎叶;芭乐干
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO SUI LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HU ZHANG;FAN SHI LIU GAN ;DIAO GAN MA;HE SHOU WU;FAN SHI LIU YE;HUI XIANG JING YE;FAN SHI LIU GAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Fleeceflower;Guava Unripe Fruit ;AngIed Bittersweet;Angled Bittersweet;Tuber Fleeceflower;Guava Leaf ;Fennel Stem and Leaf;Guava Unripe Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Manyspike Knotweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
158560-11-3
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
22255-13-6
Role
alias
Source
HERB_v2
Preferred
No
Name
22255-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4dihydroxyphenyl)-5
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
30370-87-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
30370-87-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4CN-2999
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
549-32-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
549-32-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
549-32-6
Role
alias
Source
HERB_v2
Preferred
No
Name
572-30-5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZYI
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS032949017
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ambap549-32-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
Avicularin
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69456
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69456
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464507
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464507
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL488198
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL488198
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK8G2694
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID10415782
Role
alias
Source
SymMap_v2
Preferred
No
Name
GLXC-14516
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-14516
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaijaverin
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaijaverin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Guaijaverin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guajavarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guajavarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Guajaverin
Role
alias
Source
HERB_v2
Preferred
No
Name
Guajaverin
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112168
Role
alias
Source
SymMap_v2
Preferred
No
Name
MEGxp0_000272
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000272
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00210590
Role
alias
Source
SymMap_v2
Preferred
No
Name
Polystachoside
Role
alias
Source
TCMBank
Preferred
No
Name
QUERCETIN 3-O-XYLOSIDE
Role
alias
Source
SymMap_v2
Preferred
No
Name
Quercetin 3-O-a-L-Arabinopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-O-a-L-Arabinopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-O-beta-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-O-beta-D-xylopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Quercetin 3-O-beta-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-xyloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-xyloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin-3-D-xyloside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Quercetin-3-D-xyloside, >=97.0% (HPLC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Reinutrin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Reynoutrin
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL6119167
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6119167
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6759025
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6759025
Role
alias
Source
HERB_v2
Preferred
No
Name
aricularin
Role
alias
Source
TCMBank
Preferred
No
Name
chromen-4
Role
alias
Source
TCMBank
Preferred
No
Name
hydroxy-7
Role
alias
Source
TCMBank
Preferred
No
Name
methoxy
Role
alias
Source
TCMBank
Preferred
No
Name
one
Role
alias
Source
TCMBank
Preferred
No
Name
quercetin-3-O-α-L-ara-binopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin-3-O-α-L-ara-binopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
quercetin-3-arabinopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
quercetin-3-arabinopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin-3-xyloside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3R,4S,5S)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-ChromoneGuaijaverinGuajavarinPolystachosideQuercetin-3-o-alpha-l-arabinopyranosideQuercetin-3-xyloside多穗蓼虎杖;苦树皮;吊干麻;何首乌;番石榴叶;茴香茎叶;芭乐干DUO SUI LIAOHU ZHANG;FAN SHI LIU GAN ;DIAO GAN MA;HE SHOU WU;FAN SHI LIU YE;HUI XIANG JING YE;FAN SHI LIU GANJapanese Fleeceflower;Guava Unripe Fruit ;AngIed Bittersweet;Angled Bittersweet;Tuber Fleeceflower;Guava Leaf ;Fennel Stem and Leaf;Guava Unripe FruitManyspike Knotweed158560-11-32-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-4-chromenone22255-13-63-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4dihydroxyphenyl)-53-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone3-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone3-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone30370-87-74CN-29994H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-549-32-6572-30-5AC1NSZYIAKOS032949017Ambap549-32-6AvicularinCHEBI:69456CHEMBL464507CHEMBL488198CTK8G2694DTXSID10415782GLXC-14516GuajaverinLMPK12112168MEGxp0_000272MFCD00210590QUERCETIN 3-O-XYLOSIDEQuercetin 3-O-a-L-ArabinopyranosideQuercetin 3-O-beta-D-xylopyranosideQuercetin 3-xylosideQuercetin-3-D-xylosideQuercetin-3-D-xyloside, >=97.0% (HPLC)ReinutrinSCHEMBL6119167SCHEMBL6759025aricularinchromen-4hydroxy-7methoxyonequercetin-3-O-α-L-ara-binopyranosidequercetin-3-arabinopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
22255-13-6
Herb
HBIN003874HBIN028475HBIN028478HBIN040509HBIN041588HBIN041678HBIN042149
Npass
NPC118284NPC204759NPC98143
Tcmid
23646244943182631889338359042
Tcmsp
MOL000702MOL000998MOL007982MOL013069
Sym Map
SMIT02163SMIT03245SMIT03482SMIT09321SMIT13767SMIT15692SMIT19441
Tcm Id
1129195996681
Pub Chem
12154051412309863262021884414427344259215531784753208615320863532127854812245878729
Tcmbank
TCMBANKIN005889TCMBANKIN020924TCMBANKIN054106TCMBANKIN058135
Etcm Ingredient
GuaijaverinPolystachosideReynoutringuajavarin
Itcmdb Generated
ITX-INGREDIENT-18DAB1F4474AITX-INGREDIENT-3F6AC9BB266FITX-INGREDIENT-828F609A2750ITX-INGREDIENT-9B3A317DBDA8ITX-INGREDIENT-AB9A9B977024ITX-INGREDIENT-B7960A0DA07C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.977914.06678
Jx
1.727381.73026
Jy
1.844561.84749
Bic
0.73770.75418
Cic
0.887410.97628
Phi
5.71965
Sic
0.802930.82087
Log D
-0.421-0.977
Sc 0
31
Sc 1
34
Sc 2
51
Type
Other ingredients
Alog P
0.211
Chi 0
22.4469
Chi 1
14.667614.7056
Chi 2
13.959614.1102
In Ch I
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15+,17-,20+/m1/s1InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20+/m0/s1InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1
Mol Wt
434.3530000000001
Pmi X
609.497621.884
Cas Id
22255-13-6
Energy
57.462.4
Sc 3 C
14
Sc 3 P
7071
Smiles
C1(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O3)C(=O)c4c(c([H])c(O[H])c([H])c4O[H])O1C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)Oc1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)C4=O)c4c(O[H])c1[H]
Zagreb
170
Chi 3 C
2.623072.69211
Chi 3 P
12.353512.3704
Chi V 0
15.6667
Chi V 1
9.046589.05163
Chi V 2
6.955496.99906
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.665744.8
Mol Log P
0.10019999999999970.1002000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
101.896
Chi 3 Ch
0
Dipole X
-2.585043.56708
Dipole Y
-0.26955.29068
Dipole Z
-0.150593.26996
Iac Mean
1.54224
In Ch Ikey
BDCDNTVZSILEOY-WNJKXWAASA-NPZZRDJXEMZMZFD-BWYUNELBSA-NPZZRDJXEMZMZFD-IEGSVRCHSA-NPZZRDJXEMZMZFD-JNEVDQRJSA-N
Is Chiral
0
Ob Score
29.6496792829.6529.8600135229.8600144.0514.0514268324.0514277.845
Suppress
01
Tcm Name
多穗蓼虎杖;苦树皮;吊干麻;何首乌;番石榴叶;茴香茎叶;芭乐干
Chi V 3 C
0.949950.95913
Chi V 3 P
4.84354.8878
Es Sum D O
13.14513.146
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
4
Hbd Count
7
Iac Total
75.5698
Jurs Rasa
0.414120.43136
Jurs Rncg
0.098420.09986
Jurs Rncs
3.901844.40826
Jurs Rpcg
0.132130.13219
Jurs Rpcs
0.734360.95739
Jurs Rpsa
0.568630.58587
Jurs Sasa
585.558595.74
Jurs Tasa
242.492256.984
Jurs Tpsa
338.756343.065
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
109.265110.645
Shadow Xz
47.563551.9783
Shadow Yz
45.491347.5913
Shadow Nu
2.688112.74425
Tcm Name2
DUO SUI LIAOHU ZHANG;FAN SHI LIU GAN ;DIAO GAN MA;HE SHOU WU;FAN SHI LIU YE;HUI XIANG JING YE;FAN SHI LIU GAN
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/3589.mol2/TCM_database/2003_3d_all/6976.mol2
Reference
2, 66
Chi V 3 Ch
0
Dipole Mag
4.846595.89036
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
68.59768.894
Es Sum Ss O
16.32516.402
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.6733
Kappa 2 Am
8.18099
Kappa 3 Am
3.794643.90799
Num Hdonors
7
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
01
Num Rings6
34
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.4985.501
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.436-2.439
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.734-1.738
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
-316.053-325.676
Jurs Dpsa 3
138.262139.323
Jurs Fnsa 1
0.765260.77809
Jurs Fnsa 2
-3.01588-3.06648
Jurs Fnsa 3
-0.20812-0.21308
Jurs Fpsa 1
0.22190.23473
Jurs Fpsa 2
0.37530.3972
Jurs Fpsa 3
0.023040.02575
Jurs Pnsa 1
455.617455.896
Jurs Pnsa 2
-1795.6-1796.67
Jurs Pnsa 3
-123.983-124.769
Jurs Ppsa 1
129.941139.844
Jurs Ppsa 3
13.493915.3404
Jurs Wnsa 1
266.79271.596
Jurs Wnsa 2
-1051.43-1070.35
Jurs Wnsa 3
-73.0592-73.8616
Jurs Wpsa 1
76.08883.3105
Jurs Wpsa 3
7.901439.1389
Num Pi Bonds
0
Tcm Name En
Japanese Fleeceflower;Guava Unripe Fruit ;AngIed Bittersweet;Angled Bittersweet;Tuber Fleeceflower;Guava Leaf ;Fennel Stem and Leaf;Guava Unripe FruitManyspike Knotweed
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.393-0.622
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.856-6.295
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.211
Admet Ext Ppb
-12.6577-8.57977
Drug Likeness
0.2760.277
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
0
Es Count Dss C
3
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
11
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
2223
Organic Count
31
Rad Of Gyration
3.847783.87586
Shadow Xyfrac
0.522860.60584
Shadow Xzfrac
0.596950.67417
Shadow Yzfrac
0.612190.68356
Strain Energy
41.942.02
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
434.085
Molecular Sasa
584.672
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.914315.299
Shadow Ylength
13.125313.6591
Shadow Zlength
5.070355.69135
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O)O)OC1[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)OC1[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)OC1[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)O
Molecular Savol
519.374
Molecule Weight
434.38
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.4988-2.51543
Admet Solubility
-3.473-3.556
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)OC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Herb Alias Names
SCHEMBL6119167
Minimized Energy
15.520.38
Molecular Weight
434.080
Molecular Volume
309.38314.53
Molecular Weight
434.35
Molecule Formula
C20H18O11
Num Macro Chains
0
Molecular Formula
C20H18O11
Molecular Formula
C20H18O11
Molecular Formula
C20H18O11
Num Rotatable Bonds
34
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
9321.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
34
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.352-1.42
Admet Ext Hepatotoxic
-0.6115830.219758
Admet Unknown Alog P98
0
Molecular Surface Area
384.86384.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.53
Admet Ext Ppb Applicability#Md
12.392820.8222
Fda Maximum Daily Dose (Fdamdd)
0.0270.0280.031
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.768712.8602
Admet Ext Ppb Applicability#Mdpvalue
00.035981
Molecular Fractional Polar Surface Area
0.484
Admet Ext Hepatotoxic Applicability#Md
10.007710.0695
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0004230.000524
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.07730.088551
Quantitative Estimate Of Drug Likeness（Qed）
0.2760.277