Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 13Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9722
- Core Entity Id
- 13974
- Source Entity Count
- 1
- Preferred Name
- Esculin
- Name En
- Pubchem Id
- 5281417
- Smiles Canonical
- O=c1ccc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
- Molecular Formula
- C15H16O9
- Molecular Weight
- 340.2840
- Inchikey
- XHCADAYNFIFUHF-LFHLZQBKSA-N
- Inchi
- InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15+/m1/s1
- Isomeric Smiles
- C1=CC(=O)OC2=CC(=C(C=C21)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- 531-75-9
- Ob Score
- 16.1770
- Mol Logp
- -1.3227
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4290
- Polar Surface Area
- 145.9100
- Molecular Volume
- 247.6400
- Alogp
- -0.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aesculin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aesculin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aesculin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aesculin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aesculin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Esculin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Esculin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Esculin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
aesculin;esculin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
esculin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
千金子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
欧洲七叶树;菊苣;秦岭白蜡树;千金子;花白蜡树;水曲柳;柳叶梣;尖叶梣;英国山楂;小叶梣;辟汗草;避汗草;土连翘;欧曼陀罗根;梣皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU ZHOU QI YE SHU;JU QU;QIN LING BAI LA SHU;QIAN JIN ZI;HUA BAI LA SHU;SHUI QU LIU;LIU YE CEN;JIAN YE CEN;YING GUO SHAN ZHA;XIAO YE CEN;PI HAN CAO;TU LIAN QIAO;OU MAN TUO LUO GEN;CEN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Euphorbia lathyris L
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Horsechestnut;Common Chicory;Pax Ash;Caper Euphorbia Seed;Flowering Ash;Manchurian Ash;Willowleaf Ash Bark;Acuteleaf Ash Bark;Hawthorn;Bunga Ash Bark;Daghestan Sweetclover;Tall Hymenodictyon;Jimsonweed Root;Largeleaf Chinese Ash Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-(.beta.-D-glucopyranosyloxy)-7-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
340.2821 (anhydrous basis)
Role
alias
Source
TCMBank
Preferred
No
Name
531-75-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
531-75-9
Role
alias
Source
TCMBank
Preferred
No
Name
531-75-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydrocoumarin-6-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
6-(.beta.-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
66778-17-4
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-2-oxo-2H-1-benzopyran-6-yl beta-D-glucopyranoside--water (1/1)
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside--water (1/1)
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
81320_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A-7671
Role
alias
Source
TCMBank
Preferred
No
Name
A-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
A829428
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002655
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025310104
Role
alias
Source
TCMBank
Preferred
No
Name
AS-11688
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000202
Role
alias
Source
TCMBank
Preferred
No
Name
BG01647212
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002282
Role
alias
Source
TCMBank
Preferred
No
Name
Bicolorin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicolorin
Role
alias
Source
TCMBank
Preferred
No
Name
Bicolorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09264
Role
alias
Source
TCMBank
Preferred
No
Name
C15H16O9.xH2O
Role
alias
Source
TCMBank
Preferred
No
Name
C15H18O10
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:73111
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1718108
Role
alias
Source
TCMBank
Preferred
No
Name
Crataegin
Role
alias
Source
TCMBank
Preferred
No
Name
Crataegin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crataegin
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60583344
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000952
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_000952
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_000952
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000956
Role
alias
Source
TCMBank
Preferred
No
Name
Enallachrome
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enallachrome
Role
alias
Source
HERB_v2
Preferred
No
Name
Enallachrome
Role
alias
Source
TCMBank
Preferred
No
Name
Escosyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Escosyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Escosyl
Role
alias
Source
TCMBank
Preferred
No
Name
Esculetin 6-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Esculetin 6-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Esculetin 6-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esculetin 6-b-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Esculetin-6-
Role
alias
Source
TCMBank
Preferred
No
Name
Esculin
Role
alias
Source
HERB_v2
Preferred
No
Name
Esculin
Role
alias
Source
TCMBank
Preferred
No
Name
Esculin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esculin hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Esculin hydrate, >=98%
Role
alias
Source
TCMBank
Preferred
No
Name
Esculin hydrate, >=98.0% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Esculin hydrate, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Esculin monohydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Esculin sesquihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Esculin sesquihydrate, p.a., 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Esculin sesquihydrate, tested according to DAB
Role
alias
Source
TCMBank
Preferred
No
Name
Esculine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esculine
Role
alias
Source
TCMBank
Preferred
No
Name
Esculine
Role
alias
Source
HERB_v2
Preferred
No
Name
Esculoside
Role
alias
Source
TCMBank
Preferred
No
Name
Esculoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Esculoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
FT-0625710
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3373P07
Role
alias
Source
TCMBank
Preferred
No
Name
HMS502P14
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS502P14
Role
alias
Source
HERB_v2
Preferred
No
Name
IDI1_000952
Role
alias
Source
HERB_v2
Preferred
No
Name
IDI1_000952
Role
alias
Source
itcmdb_public
Preferred
No
Name
IDI1_000952
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000956
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000952
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio1_000952
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio1_000952
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000956
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000841
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003409
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005977
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001502
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002266
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000841
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00149492
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002695944
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-665-735
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000952
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000952
Role
alias
Source
itcmdb_public
Preferred
No
Name
NINDS_000952
Role
alias
Source
HERB_v2
Preferred
No
Name
NINDS_000956
Role
alias
Source
TCMBank
Preferred
No
Name
Polychrom
Role
alias
Source
TCMBank
Preferred
No
Name
Polychrome
Role
alias
Source
TCMBank
Preferred
No
Name
Polychrome solution
Role
alias
Source
TCMBank
Preferred
No
Name
SC-21492
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL829959
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066653.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000008
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000120
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMP1_000120
Role
alias
Source
HERB_v2
Preferred
No
Name
SMP1_000120
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001562115
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000392
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500901
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000633930
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000633930-1
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000633930-4
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-51823
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000576
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000731
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001923
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000845
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000361
Role
alias
Source
TCMBank
Preferred
No
Name
Vitamin C2
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00519548
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03860441
Role
alias
Source
TCMBank
Preferred
No
Name
aesculin
Role
alias
Source
itcmdb_public
Preferred
No
Name
aesculin
Role
alias
Source
HERB_v2
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-Hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-2-OneAesculinaesculin;esculin千金子欧洲七叶树;菊苣;秦岭白蜡树;千金子;花白蜡树;水曲柳;柳叶梣;尖叶梣;英国山楂;小叶梣;辟汗草;避汗草;土连翘;欧曼陀罗根;梣皮OU ZHOU QI YE SHU;JU QU;QIN LING BAI LA SHU;QIAN JIN ZI;HUA BAI LA SHU;SHUI QU LIU;LIU YE CEN;JIAN YE CEN;YING GUO SHAN ZHA;XIAO YE CEN;PI HAN CAO;TU LIAN QIAO;OU MAN TUO LUO GEN;CEN PIEuphorbia lathyris LHorsechestnut;Common Chicory;Pax Ash;Caper Euphorbia Seed;Flowering Ash;Manchurian Ash;Willowleaf Ash Bark;Acuteleaf Ash Bark;Hawthorn;Bunga Ash Bark;Daghestan Sweetclover;Tall Hymenodictyon;Jimsonweed Root;Largeleaf Chinese Ash Bark2H-1-Benzopyran-2-one, 6-(.beta.-D-glucopyranosyloxy)-7-hydroxy-340.2821 (anhydrous basis)531-75-96,7-Dihydrocoumarin-6-glucoside6-(.beta.-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one6-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one hydrate66778-17-47-Hydroxy-2-oxo-2H-1-benzopyran-6-yl beta-D-glucopyranoside--water (1/1)7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside--water (1/1)7-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-2-one7-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one7-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-2-one7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin7-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone7-hydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone7-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one hydrate81320_FLUKAA-7671A-D-glucopyranosideA829428AIDS002655AKOS025310104AS-11688BCBcMAP01_000202BG01647212BSPBio_002282BicolorinC09264C15H16O9.xH2OC15H18O10CHEBI:73111CHEMBL1718108CrataeginDTXSID60583344DivK1c_000952DivK1c_000956EnallachromeEscosylEsculetin 6-O-glucosideEsculetin 6-b-D-glucosideEsculetin-6-Esculin hydrateEsculin hydrate, >=98%Esculin hydrate, >=98.0% (HPLC)Esculin hydrate, analytical standardEsculin monohydrateEsculin sesquihydrateEsculin sesquihydrate, p.a., 98%Esculin sesquihydrate, tested according to DABEsculineEsculosideFT-0625710HMS3373P07HMS502P14IDI1_000952IDI1_000956KBio1_000952KBio1_000956KBio2_000841KBio2_003409KBio2_005977KBio3_001502KBioGR_002266KBioSS_000841MFCD00149492MLS002695944MolPort-003-665-735NINDS_000952NINDS_000956PolychromPolychromePolychrome solutionSC-21492SCHEMBL829959SDCCGMLS-0066653.P001SMP1_000008SMP1_000120SMR001562115SPBio_000392SPECTRUM1500901SR-01000633930SR-01000633930-1SR-01000633930-4STOCK1N-51823Spectrum2_000576Spectrum3_000731Spectrum4_001923Spectrum5_000845Spectrum_000361Vitamin C2ZINC00519548ZINC038604413.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
531-75-9
Herb
HBIN013249HBIN014760HBIN025798
Npass
NPC212670NPC216541
Tcmid
23857664
Tcmsp
MOL004456MOL008552
Sym Map
SMIT01253SMIT01917SMIT06377SMIT09823
Tcm Id
188622257445037135
Pub Chem
52814175420916
Tcmbank
TCMBANKIN017740TCMBANKIN031518TCMBANKIN051651TCMBANKIN058273
Etcm Ingredient
7-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-oneAesculin
Itcmdb Generated
ITX-INGREDIENT-3F1532DE4C06ITX-INGREDIENT-64E1674DAAE7ITX-INGREDIENT-675C1A3E32F5ITX-INGREDIENT-D0FB41D70D37ITX-INGREDIENT-EB9127B5720F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85538
Jx
1.73611
Jy
1.86818
Bic
0.7782
Cic
0.72957
Phi
4.76251
Sic
0.84087
Log D
-1.209
Sc 0
24
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
-0.514
Chi 0
17.4304
Chi 1
11.4011
Chi 2
10.6243
In Ch I
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15+/m1/s1InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
Mol Wt
340.284
Pmi X
162.428177.071
Cas Id
531-75-9
Energy
20.7830.2
Sc 3 C
10
Sc 3 P
51
Smiles
C1(Oc2c([H])c(C([H])=C([H])C(=O)O3)c3c([H])c2O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)Oc1(O[H])c(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c([H])c(C([H])=C([H])C(=O)O3)c3c1[H]
Zagreb
128
37 Flag
37
Chi 3 C
1.93506
Chi 3 P
9.36801
Chi V 0
12.2723
Chi V 1
7.144997.145
Chi V 2
5.42731
C Count
15
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.90772
Mol Log P
-1.322700000000001
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
77.443
Chi 3 Ch
0
Dipole X
-5.07051-5.78956
Dipole Y
6.951037.10786
Dipole Z
-0.796950.63153
Iac Mean
1.54361
In Ch Ikey
XHCADAYNFIFUHF-LFHLZQBKSA-NXHCADAYNFIFUHF-TVKJYDDYSA-N
Is Chiral
0
Ob Score
16.17716.1774475316.17744820.4258435
Suppress
01
Tcm Name
千金子欧洲七叶树;菊苣;秦岭白蜡树;千金子;花白蜡树;水曲柳;柳叶梣;尖叶梣;英国山楂;小叶梣;辟汗草;避汗草;土连翘;欧曼陀罗根;梣皮
Chi V 3 C
0.72382
Chi V 3 P
3.79247
Es Sum D O
11.167
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
5
Iac Total
61.7444
Jurs Rasa
0.39650.39944
Jurs Rncg
0.1244
Jurs Rncs
4.452156.21169
Jurs Rpcg
0.21405
Jurs Rpcs
1.96462
Jurs Rpsa
0.600550.60349
Jurs Sasa
488.534495.211
Jurs Tasa
193.704197.81
Jurs Tpsa
294.83297.401
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
88.467889.0789
Shadow Xz
49.441149.9059
Shadow Yz
30.960933.2742
Shadow Nu
3.207543.57374
Tcm Name2
OU ZHOU QI YE SHU;JU QU;QIN LING BAI LA SHU;QIAN JIN ZI;HUA BAI LA SHU;SHUI QU LIU;LIU YE CEN;JIAN YE CEN;YING GUO SHAN ZHA;XIAO YE CEN;PI HAN CAO;TU LIAN QIAO;OU MAN TUO LUO GEN;CEN PI
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/205.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/千金子/structure/esculin.mol2
Reference
4, 6, 660, 661, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
8.627029.20194
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
48.514
Es Sum Ss O
15.483
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.1434
Kappa 2 Am
6.66731
Kappa 3 Am
3.27591
Num Hdonors
5
Num Chains
7
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
2.518
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.113
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.65
Es Sum Dss C
-0.58
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
-143.634-145.964
Jurs Dpsa 3
114.835115.681
Jurs Fnsa 1
0.6470.64737
Jurs Fnsa 2
-2.04672-2.04789
Jurs Fnsa 3
-0.20558-0.20747
Jurs Fpsa 1
0.352620.35299
Jurs Fpsa 2
0.478460.47897
Jurs Fpsa 3
0.027590.02802
Jurs Pnsa 1
316.084320.588
Jurs Pnsa 2
-1014.14-999.891
Jurs Pnsa 3
-101.353-101.803
Jurs Ppsa 1
172.45174.623
Jurs Ppsa 3
13.481313.8785
Jurs Wnsa 1
154.418158.759
Jurs Wnsa 2
-488.48-502.212
Jurs Wnsa 3
-49.5145-50.4139
Jurs Wpsa 1
84.247586.4755
Jurs Wpsa 3
6.586056.87276
Num Pi Bonds
0
Tcm Name En
Euphorbia lathyris LHorsechestnut;Common Chicory;Pax Ash;Caper Euphorbia Seed;Flowering Ash;Manchurian Ash;Willowleaf Ash Bark;Acuteleaf Ash Bark;Hawthorn;Bunga Ash Bark;Daghestan Sweetclover;Tall Hymenodictyon;Jimsonweed Root;Largeleaf Chinese Ash Bark
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Admet Psa 2 D
148.168
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.598
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.273
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-0.514
Admet Ext Ppb
-18.9366
Drug Likeness
0.429
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
9
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.512673.64621
Shadow Xyfrac
0.598680.60026
Shadow Xzfrac
0.720.77511
Shadow Yzfrac
0.724160.74363
Strain Energy
23.1124.32
Es Count Ss Ch2
1
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
340.079
Molecular Sasa
491.658
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.84115.1689
Shadow Ylength
9.808979.93063
Shadow Zlength
4.244524.62691
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=O)OC2=CC(=C(C=C21)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
435.348
Molecule Weight
340.28|340.31340.31
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.30315
Admet Solubility
-1.395
Canonical Smiles
C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
DivK1c_000952HMS502P14KBio1_000952NINDS_000952IDI1_000952SMP1_000120
Minimized Energy
-2.335.88
Molecular Weight
340.080
Molecular Volume
247.64247.98
Molecular Weight
340.28340.28 g/mol340.282
Molecule Formula
C15H16O9
Num Macro Chains
0
Molecular Formula
C15H16O9
Molecular Formula
C15H16O9
Molecular Formula
C15H16O9
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1917.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.165
Admet Ext Hepatotoxic
-5.76475
Admet Unknown Alog P98
0
Molecular Surface Area
306.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.486
Admet Ext Ppb Applicability#Md
13.6825
Fda Maximum Daily Dose (Fdamdd)
0.0070.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.7237
Admet Ext Ppb Applicability#Mdpvalue
0.000417
Molecular Fractional Polar Surface Area
0.476
Admet Ext Hepatotoxic Applicability#Md
11.5789
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000838
Quantitative Estimate Of Drug Likeness（Qed）
0.429