IngredientID 14962

Cochinchiside b

C27H28O12

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14962
Core Entity Id: 19795
Source Entity Count: 1
Preferred Name: Cochinchiside b
Name En
Pubchem Id: 10370160
Smiles Canonical: C1CC(=O)C(C=C1)(C(=O)OCC2=C(C(=CC=C2)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
Molecular Formula: C27H28O12
Molecular Weight: 544.5090
Inchikey: KAXLSURJPZQJPA-KELFPRCHSA-N
Inchi: InChI=1S/C27H28O12/c28-13-18-20(31)21(32)23(38-24(33)15-7-2-1-3-8-15)25(37-18)39-22-16(9-6-10-17(22)29)14-36-26(34)27(35)12-5-4-11-19(27)30/h1-3,5-10,12,18,20-21,23,25,28-29,31-32,35H,4,11,13-14H2/t18-,20-,21+,23-,25+,27?/m1/s1
Isomeric Smiles: C1CC(=O)C(C=C1)(C(=O)OCC2=C(C(=CC=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
Cas Id
Ob Score
Mol Logp: 0.1290
Num H Donors: 5
Num H Acceptors: 12
Num Rotatable Bonds: 8
Drug Likeness: 0.1720
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cochinchiside B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cochinchiside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cochinchiside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

天料木

Role

TCM_name

Source

TCMBank

Preferred

Name

TIAN LIAO MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Homalium

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-hydroxy-6-((1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)-6-(hydroxymethyl)oxan-3-yl) benzoate

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-(2-hydroxy-6-(((1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl)phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-(2-hydroxy-6-{[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

690269-45-5

Role

alias

Source

itcmdb_public

Preferred

Name

690269-45-5

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL463281

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL463281

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-hydroxy-6-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

天料木TIAN LIAO MUHomalium((2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-hydroxy-6-((1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)-6-(hydroxymethyl)oxan-3-yl) benzoate(2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-(2-hydroxy-6-(((1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl)phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoic acid(2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-(2-hydroxy-6-{[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoic acid690269-45-5CHEMBL463281[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-hydroxy-6-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021204

Npass

NPC71780

Tcmid

3875

Pub Chem

10370160

Tcmbank

TCMBANKIN045450

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H28O12/c28-13-18-20(31)21(32)23(38-24(33)15-7-2-1-3-8-15)25(37-18)39-22-16(9-6-10-17(22)29)14-36-26(34)27(35)12-5-4-11-19(27)30/h1-3,5-10,12,18,20-21,23,25,28-29,31-32,35H,4,11,13-14H2/t18-,20-,21+,23-,25+,27?/m1/s1

Mol Wt

544.5090000000004

Mol Log P

0.1289999999999991

In Ch Ikey

KAXLSURJPZQJPA-KELFPRCHSA-N

Tcm Name

天料木

Tcm Name2

TIAN LIAO MU

Mol2 Path

/TCM_database/2007_3d_all/03875.mol2

Reference

4742

Num Hdonors

Tcm Name En

Homalium

Drug Likeness

0.172

Num Hacceptors

Isomeric Smiles

C1CC(=O)C(C=C1)(C(=O)OCC2=C(C(=CC=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O

Canonical Smiles

C1CC(=O)C(C=C1)(C(=O)OCC2=C(C(=CC=C2)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O

Herb Alias Names

((2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-hydroxy-6-((1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)-6-(hydroxymethyl)oxan-3-yl) benzoate(2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-(2-hydroxy-6-(((1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl)phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoic acid(2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-(2-hydroxy-6-{[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoic acid[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-hydroxy-6-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] benzoateCHEMBL463281690269-45-5

Molecular Formula

C27H28O12

Num Rotatable Bonds