IngredientID 23271

Jionoside d

C30H38O15

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23271
Core Entity Id: 29050
Source Entity Count: 1
Preferred Name: Jionoside d
Name En
Pubchem Id: 73157771
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
Molecular Formula: C30H38O15
Molecular Weight: 638.6190
Inchikey: WKQLGHCWJNLUKK-CPPDSBOHSA-N
Inchi: InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-20(40-2)19(34)12-16)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)18(33)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/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)O)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
Cas Id: 120406-34-0
Ob Score
Mol Logp: -0.7129
Num H Donors: 8
Num H Acceptors: 15
Num Rotatable Bonds: 11
Drug Likeness: 0.0860
Polar Surface Area: 245.0000
Molecular Volume: 390.0000
Alogp: 0.0000

Names

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

Name

Jionoside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jionoside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

jionoside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

jionoside d

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

120406-34-0

Role

alias

Source

HERB_v2

Preferred

Name

120406-34-0

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032946046

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032946046

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL555710

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL555710

Role

alias

Source

HERB_v2

Preferred

Name

CS-0007094

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0007094

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0025

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0025

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate120406-34-0AKOS032946046CHEMBL555710CS-0007094HY-N0025[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas

120406-34-0

Herb

HBIN031551

Tcmid

11882

Tcm Id

3273

Pub Chem

731577719895632

Tcmbank

TCMBANKIN048998

Etcm Ingredient

jionoside D

Itcmdb Generated

ITX-INGREDIENT-297DBF7EE85E

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-20(40-2)19(34)12-16)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)18(33)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1

Mol Wt

638.6190000000007

Cas Id

120406-34-0

Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O

37 Flag

C Count

Mol Log P

-0.7128999999999999

N Count

O Count

P Count

S Count

In Ch Ikey

WKQLGHCWJNLUKK-CPPDSBOHSA-N

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/臭梧桐/structure/jionoside D.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.086

Num Hacceptors

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)O)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O

Herb Alias Names

120406-34-0[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate((2R,3R,4R,5R,6R)-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateCHEMBL555710(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoateHY-N0025AKOS032946046CS-0007094

Molecular Weight

638.220

Molecular Volume

390

Molecular Weight

638.61

Molecular Formula

C30H38O15

Molecular Formula

C30H38O15

Molecular Formula

C30H38O15

Num Rotatable Bonds

Molecular Polar Surface Area

245

Fda Maximum Daily Dose (Fdamdd)

0.010

Quantitative Estimate Of Drug Likeness（Qed）

0.086