IngredientID 28742

Osmanthuside b

C29H36O13

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28742
Core Entity Id: 35133
Source Entity Count: 1
Preferred Name: Osmanthuside b
Name En
Pubchem Id: 10438425
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCCC4=CC=C(C=C4)O)O)O)O)O
Molecular Formula: C29H36O13
Molecular Weight: 592.5940
Inchikey: PRTREKIVGSNQRM-DQHNYDBYSA-N
Inchi: InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+/t15-,20+,22-,23+,24+,25+,26+,27+,28+,29-/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)CO)OCCC4=CC=C(C=C4)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -0.4271
Num H Donors: 7
Num H Acceptors: 13
Num Rotatable Bonds: 10
Drug Likeness: 0.1380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Osmanthuside B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Osmanthuside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Osmanthuside B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Osmanthuside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Osmanthuside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

osmanthuside b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-(4-Hydroxyphenyl)ethyl 3-O-alpha-L-rhamnopyranosyl-4-O-[(2Z)-3-(4-hydroxyphenyl)propenoyl]-beta-D-glucopyranoside

Role

alias

Source

SymMap_v2

Preferred

Name

2-(4-Hydroxyphenyl)ethyl 3-O-alpha-L-rhamnopyranosyl-4-O-[(2Z)-3-(4-hydroxyphenyl)propenoyl]-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

94492-23-6

Role

alias

Source

HERB_v2

Preferred

Name

94492-23-6

Role

alias

Source

SymMap_v2

Preferred

Name

94492-23-6

Role

alias

Source

TCMBank

Preferred

Name

94492-23-6

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:168050

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:168050

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL448999

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL448999

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL448999

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL448999

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID801317181

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801317181

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12361

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12361

Role

alias

Source

HERB_v2

Preferred

Name

OSMANTHUSIDEB

Role

alias

Source

HERB_v2

Preferred

Name

OSMANTHUSIDEB

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]

Role

alias

Source

HERB_v2

Preferred

Name

osmanthuside B

Role

alias

Source

SymMap_v2

Preferred

Name

osmanthuside B

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-(4-Hydroxyphenyl)ethyl 3-O-alpha-L-rhamnopyranosyl-4-O-[(2Z)-3-(4-hydroxyphenyl)propenoyl]-beta-D-glucopyranoside94492-23-6CHEBI:168050CHEMBL448999DTXSID801317181HY-N12361OSMANTHUSIDEB[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038373

Npass

NPC46137

Tcmid

1624138297

Sym Map

SMIT17018

Tcm Id

1869

Pub Chem

10438425

Tcmbank

TCMBANKIN039721

Etcm Ingredient

Osmanthuside B

Itcmdb Generated

ITX-INGREDIENT-82FDE55AB792

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+/t15-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1

Mol Wt

592.5940000000006

Smiles

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

Mol Log P

-0.4271000000000005

Version

v1,v2

In Ch Ikey

PRTREKIVGSNQRM-DQHNYDBYSA-N

Suppress

Mol2 Path

/TCM_database/2007_3d_all/16252.mol2

Reference

2448, 4698

Num Hdonors

Drug Likeness

0.138

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

Canonical Smiles

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

Herb Alias Names

94492-23-6[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]((2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoateOSMANTHUSIDEBCHEMBL448999CHEBI:168050DTXSID801317181HY-N12361

Molecular Weight

592.220

Molecular Weight

592.6 g/mol

Molecular Formula

C29H36O13

Molecular Formula

C29H36O13

Molecular Formula

C29H36O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.007

Quantitative Estimate Of Drug Likeness（Qed）

0.138