IngredientID 20695

Grandidentatin

C21H28O9

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Herb: 2Ingredient: 1Target: 4Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20695
Core Entity Id: 26184
Source Entity Count: 1
Preferred Name: Grandidentatin
Name En
Pubchem Id: 5281776
Smiles Canonical: C1CCC(C(C1)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC=C(C=C3)O
Molecular Formula: C21H28O9
Molecular Weight: 424.4460
Inchikey: ZTMPDTJBTNGZJH-QMZLQNRASA-N
Inchi: InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1
Isomeric Smiles: C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O
Cas Id: 15732-48-6
Ob Score: 10.5560
Mol Logp: 0.0763
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.3160
Polar Surface Area: 146.0000
Molecular Volume: 270.0000
Alogp: 1.0000

Names

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

Name

Grandidentatin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Grandidentatin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Grandidentatin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Grandidentatin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Grandidentatin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Grandidentatin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-((1R,2S)-2-hydroxycyclohexoxy)-6-(hydroxymethyl)tetrahydropyran-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-((1R,2S)-2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

15732-48-6

Role

alias

Source

itcmdb_public

Preferred

Name

15732-48-6

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQZ25

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQZ25

Role

alias

Source

HERB_v2

Preferred

Name

C10463

Role

alias

Source

itcmdb_public

Preferred

Name

C10463

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5534

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5534

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90415189

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90415189

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-((1R,2S)-2-hydroxycyclohexoxy)-6-(hydroxymethyl)tetrahydropyran-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-((1R,2S)-2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate15732-48-6AC1NQZ25C10463CHEBI:5534DTXSID90415189[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas

15732-48-6

Herb

HBIN028378

Npass

NPC57039

Tcmsp

MOL001369

Sym Map

SMIT03806

Pub Chem

5281776

Tcmbank

TCMBANKIN048176

Etcm Ingredient

Grandidentatin

Itcmdb Generated

ITX-INGREDIENT-AE682F955EC3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1

Mol Wt

424.4460000000001

Cas Id

15732-48-6

Smiles

C1CCC(C(C1)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC=C(C=C3)O

37 Flag

C Count

Mol Log P

0.07629999999999987

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

ZTMPDTJBTNGZJH-QMZLQNRASA-N

Ob Score

10.55610.55601510.55601503

Suppress

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/桃仁/Prunus davidiana/3D/Grandidentatin.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.316

Num Hacceptors

Isomeric Smiles

C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O

Molecule Weight

424.49

Num H Acceptors

Canonical Smiles

C1CCC(C(C1)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC=C(C=C3)O

Herb Alias Names

15732-48-6[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoateCHEBI:5534DTXSID90415189C10463[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoateAC1NQZ25((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-((1R,2S)-2-hydroxycyclohexoxy)-6-(hydroxymethyl)tetrahydropyran-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-((1R,2S)-2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate

Molecular Weight

424.170

Molecular Volume

270

Molecular Weight

424.44

Molecular Formula

C21H28O9

Molecular Formula

C21H28O9

Molecular Formula

C21H28O9

Num Rotatable Bonds

Molecular Polar Surface Area

146

Fda Maximum Daily Dose (Fdamdd)

0.022

Quantitative Estimate Of Drug Likeness（Qed）

0.316