IngredientID 28743

Osmanthuside b6

C29H36O13

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Herb: 3Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28743
Core Entity Id: 35134
Source Entity Count: 1
Preferred Name: Osmanthuside b6
Name En
Pubchem Id: 10054173
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC=C(C=C3)O)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)O
Molecular Formula: C29H36O13
Molecular Weight: 592.5940
Inchikey: NACKALNITXFLJE-KWZXHGFLSA-N
Inchi: InChI=1S/C29H36O13/c1-15-22(33)24(35)25(36)29(40-15)42-27-23(34)20(14-39-21(32)11-6-16-2-7-18(30)8-3-16)41-28(26(27)37)38-13-12-17-4-9-19(31)10-5-17/h2-11,15,20,22-31,33-37H,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]2O)OCCC3=CC=C(C=C3)O)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O
Cas Id: 132625-04-8
Ob Score: 5.3808
Mol Logp: -0.4271
Num H Donors: 7
Num H Acceptors: 13
Num Rotatable Bonds: 10
Drug Likeness: 0.1380
Polar Surface Area: 205.0000
Molecular Volume
Alogp

Names

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

Name

Osmanthuside B6

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Osmanthuside B6_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Osmanthuside B6

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Osmanthuside B6

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Osmanthuside B6

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Osmanthuside B6_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Osmanthuside b6

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Osmanthuside b6

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Osmanthuside b6_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Osmanthuside b6_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

osmanthuside B6_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

粗壮女贞

Role

TCM_name

Source

TCMBank

Preferred

Name

CU ZHUANG NV ZHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Privet

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2R,3R,4S,5R,6R)-3,5-Dihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

((2R,3R,4S,5R,6R)-3,5-Dihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

((2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

132625-04-8

Role

alias

Source

HERB_v2

Preferred

Name

132625-04-8

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL449440

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL449440

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

osmanthuside b6

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Osmanthuside B6_Qt粗壮女贞CU ZHUANG NV ZHENJapanese Privet((2R,3R,4S,5R,6R)-3,5-Dihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid((2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate132625-04-8CHEMBL449440[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas

132625-04-8

Herb

HBIN038374HBIN038375

Npass

NPC235294

Tcmid

16242

Tcmsp

MOL006552MOL006553

Sym Map

SMIT08156SMIT08157

Pub Chem

10054173

Tcmbank

TCMBANKIN001327TCMBANKIN041724

Etcm Ingredient

Osmanthuside B6

Itcmdb Generated

ITX-INGREDIENT-3327FE2CBCDD

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

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

Mol Wt

592.5940000000005

Cas Id

132625-04-8

Mol Log P

-0.4271000000000003

Version

v1,v2

In Ch Ikey

NACKALNITXFLJE-KWZXHGFLSA-N

Ob Score

5.3807775.3807770795.3818.138.1303829168.130383

Suppress

Tcm Name

粗壮女贞

Tcm Name2

CU ZHUANG NV ZHEN

Mol2 Path

/TCM_database/2007_3d_all/16253.mol2

Reference

4698

Num Hdonors

Tcm Name En

Japanese Privet

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]2O)OCCC3=CC=C(C=C3)O)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O

Molecule Weight

446.49592.65

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC=C(C=C3)O)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)O

Herb Alias Names

((2R,3R,4S,5R,6R)-3,5-Dihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid((2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acidCHEMBL449440132625-04-8

Molecular Weight

592.220

Molecular Weight

592.59

Molecular Formula

C29H36O13

Molecular Formula

C29H36O13

Molecular Formula

C29H36O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.011

Quantitative Estimate Of Drug Likeness（Qed）

0.138