ITCMDBv1
IngredientID 2547

(2r,3r,4s,5r,6s)-3-isopropyl-2-methylol-6-(phenoxy)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol

C21H32O12

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2547
Core Entity Id
6018
Source Entity Count
1
Preferred Name
(2r,3r,4s,5r,6s)-3-isopropyl-2-methylol-6-(phenoxy)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
Name En
Pubchem Id
179289
Smiles Canonical
CC(C)C1(C(OC(C(C1O)(O)OC2C(C(C(C(O2)CO)O)O)O)OC3=CC=CC=C3)CO)O
Molecular Formula
C21H32O12
Molecular Weight
476.4750
Inchikey
CLEXUMAQDPYDCU-UTCUZKGZSA-N
Inchi
InChI=1S/C21H32O12/c1-10(2)20(28)13(9-23)32-19(30-11-6-4-3-5-7-11)21(29,18(20)27)33-17-16(26)15(25)14(24)12(8-22)31-17/h3-7,10,12-19,22-29H,8-9H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19-,20+,21-/m1/s1
Isomeric Smiles
CC(C)[C@@]1([C@H](O[C@H]([C@]([C@H]1O)(O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC3=CC=CC=C3)CO)O
Cas Id
134515-66-5
Ob Score
3.0060
Mol Logp
-2.9643
Num H Donors
8
Num H Acceptors
12
Num Rotatable Bonds
7
Drug Likeness
0.1860
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2R,3R,4S,5R,6S)-3-Isopropyl-2-Methylol-6-(Phenoxy)-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-3,4,5-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4S,5R,6S)-3-Isopropyl-2-Methylol-6-(Phenoxy)-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-3,4,5-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4S,5R,6S)-3-isopropyl-2-methylol-6-(phenoxy)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,5R,6S)-3-isopropyl-2-methylol-6-(phenoxy)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3r,4s,5r,6s)-3-isopropyl-2-methylol-6-(phenoxy)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3r,4s,5r,6s)-3-isopropyl-2-methylol-6-(phenoxy)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-3-isopropyl-6-(phenoxy)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-3-isopropyl-6-(phenoxy)-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(phenoxy)-3-propan-2-yl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
134515-66-5
Role
alias
Source
HERB_v2
Preferred
No
Name
134515-66-5
Role
alias
Source
TCMBank
Preferred
No
Name
134515-66-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coleoside B
Role
alias
Source
HERB_v2
Preferred
No
Name
Coleoside B
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Isopropyl catechol-4-O-beta-D-glucopyranosyl(12)-beta-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Isopropyl catechol-4-O-beta-D-glucopyranosyl(12)-beta-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-3-isopropyl-6-(phenoxy)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-3-isopropyl-6-(phenoxy)-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(phenoxy)-3-propan-2-yl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol134515-66-5Coleoside Bp-Isopropyl catechol-4-O-beta-D-glucopyranosyl(12)-beta-D-galactopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
134515-66-5
Herb
HBIN006433
Tcmsp
MOL008896
Sym Map
SMIT10107
Pub Chem
179289
Tcmbank
TCMBANKIN026181
Etcm Ingredient
(2R,3R,4S,5R,6S)-3-isopropyl-2-methylol-6-(phenoxy)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
Itcmdb Generated
ITX-INGREDIENT-6E74FE5FCFFD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H32O12/c1-10(2)20(28)13(9-23)32-19(30-11-6-4-3-5-7-11)21(29,18(20)27)33-17-16(26)15(25)14(24)12(8-22)31-17/h3-7,10,12-19,22-29H,8-9H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19-,20+,21-/m1/s1
Mol Wt
476.4750000000002
Cas Id
134515-66-5
Smiles
CC(C)C1(C(OC(C(C1O)(O)OC2C(C(C(C(O2)CO)O)O)O)OC3=CC=CC=C3)CO)O
Mol Log P
-2.964299999999994
Version
v1,v2
In Ch Ikey
CLEXUMAQDPYDCU-UTCUZKGZSA-N
Ob Score
3.0063.0064639453.006464
Suppress
0
Num Hdonors
8
Drug Likeness
0.186
Num Hacceptors
12
Isomeric Smiles
CC(C)[C@@]1([C@H](O[C@H]([C@]([C@H]1O)(O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC3=CC=CC=C3)CO)O
Molecule Weight
476.53
Canonical Smiles
CC(C)C1(C(OC(C(C1O)(O)OC2C(C(C(C(O2)CO)O)O)O)OC3=CC=CC=C3)CO)O
Herb Alias Names
Coleoside B134515-66-5p-Isopropyl catechol-4-O-beta-D-glucopyranosyl(12)-beta-D-galactopyranoside
Molecular Weight
476.190
Molecular Weight
476.47
Molecular Formula
C21H32O12
Molecular Formula
C21H32O12
Molecular Formula
C21H32O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.186