ITCMDBv1
IngredientID 23266

Jionoside a2

C36H48O20

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23266
Core Entity Id
29045
Source Entity Count
1
Preferred Name
Jionoside a2
Name En
Pubchem Id
6325450
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Molecular Formula
C36H48O20
Molecular Weight
800.7600
Inchikey
UAPZTGRENZINFN-WEDRDYHSSA-N
Inchi
InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-3-6-18(38)20(40)11-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-4-7-19(39)21(12-16)49-2/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Cas Id
120444-60-2
Ob Score
Mol Logp
-2.8887
Num H Donors
11
Num H Acceptors
20
Num Rotatable Bonds
14
Drug Likeness
0.0520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Jionoside A1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jionoside A1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jionoside A2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jionoside A2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jionoside a1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jionoside a1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jionoside a2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jionoside a2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
120444-60-2
Role
alias
Source
HERB_v2
Preferred
No
Name
120444-60-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)ethyl O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-[beta-D-glucopyranosyl-(1-6)]-beta-D-glucopyranoside 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)ethyl O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-[beta-D-glucopyranosyl-(1-6)]-beta-D-glucopyranoside 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515297
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515297
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64641
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64641
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7127
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7127
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N5045
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N5045
Role
alias
Source
HERB_v2
Preferred
No
Name
JionosideA1
Role
alias
Source
itcmdb_public
Preferred
No
Name
JionosideA1
Role
alias
Source
HERB_v2
Preferred
No
Name
VEA44460
Role
alias
Source
HERB_v2
Preferred
No
Name
VEA44460
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Jionoside A1干地黄GAN DI HUANGAdhesive Rehmannia Dried Root120444-60-22-(3,4-Dihydroxyphenyl)ethyl O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-[beta-D-glucopyranosyl-(1-6)]-beta-D-glucopyranoside 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]AKOS037515297DA-64641FS-7127HY-N5045JionosideA1VEA44460[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
120406-36-2120444-60-2
Herb
HBIN031545HBIN031546
Tcmid
118782264825578
Tcm Id
32773278
Pub Chem
6325450
Tcmbank
TCMBANKIN029295TCMBANKIN054219TCMBANKIN060217
Etcm Ingredient
Jionoside A1Jionoside A2
Itcmdb Generated
ITX-INGREDIENT-073C36FE83EEITX-INGREDIENT-0AB63EC00452ITX-INGREDIENT-0C5B2439914BITX-INGREDIENT-4C0E4D78ABAD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-3-6-18(38)20(40)11-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-4-7-19(39)21(12-16)49-2/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1
Mol Wt
800.7600000000007
Cas Id
120444-60-2
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)OO1[C@@]([H])(OC([H])([H])C([H])([H])c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O3)[C@]([H])(OC(=O)\C ([H])=C([H])/c4c([H])c([H])c(O[H])c(OC([H])([H])[H])c4[H])[C@@]1([H])C([H])([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5O1[C@@]([H])(OC([H])([H])C([H])([H])c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O3)[C@]([H])(OC(=O)\C ([H])=C(\c4c([H])c([H])c(O[H])c(OC([H])([H])[H])c4[H])[H])[C@@]1([H])C([H])([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5
Mol Log P
-2.888699999999994
In Ch Ikey
UAPZTGRENZINFN-WEDRDYHSSA-N
Tcm Name
干地黄
Tcm Name2
GAN DI HUANG
Mol2 Path
/TCM_database/2003_3d_all/4608.mol2/TCM_database/2003_3d_all/4609.mol2
Reference
22, 1521
Num Hdonors
11
Tcm Name En
Adhesive Rehmannia Dried Root
Drug Likeness
0.052
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Herb Alias Names
120444-60-2[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate2-(3,4-Dihydroxyphenyl)ethyl O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-[beta-D-glucopyranosyl-(1-6)]-beta-D-glucopyranoside 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]JionosideA1HY-N5045VEA44460AKOS037515297FS-7127DA-64641
Molecular Weight
800.270
Molecular Weight
800.75
Molecular Formula
C36H48O20
Molecular Formula
C36H48O20
Molecular Formula
C36H48O20
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.052