IngredientID 1364
2,7-dimethyl-1,4-dihydronaphthalene-5,8-diol5-o-beta-d-xylopyranosyl(1→6)-beta-d-glucopyranoside
C23H32O11
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1364
- Core Entity Id
- 4709
- Source Entity Count
- 1
- Preferred Name
- 2,7-dimethyl-1,4-dihydronaphthalene-5,8-diol5-o-beta-d-xylopyranosyl(1→6)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21577106
- Smiles Canonical
- CC1=CCC2=C(C=C(C(=C2C1)O)C)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O
- Molecular Formula
- C23H32O11
- Molecular Weight
- 484.4980
- Inchikey
- JRDGQZXXQOUUCJ-YLTSARNPSA-N
- Inchi
- InChI=1S/C23H32O11/c1-9-3-4-11-12(5-9)16(25)10(2)6-14(11)33-23-21(30)19(28)18(27)15(34-23)8-32-22-20(29)17(26)13(24)7-31-22/h3,6,13,15,17-30H,4-5,7-8H2,1-2H3/t13-,15-,17+,18-,19+,20-,21-,22+,23-/m1/s1
- Isomeric Smiles
- CC1=CCC2=C(C=C(C(=C2C1)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6125
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,7-Dimethyl-1,4-dihydronaphthalene-5,8-diol 5-O--beta-D-xylopyra-nosyl(1->6)--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,7-dimethyl-1,4-dihydronaphthalene-5,8-diol5-o-beta-d-xylopyranosyl(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,7-dimethyl-1,4-dihydronaphthalene-5,8-diol5-o-beta-d-xylopyranosyl(1→6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2,7-Dimethyl-1,4-dihydronaphthalene-5,8-diol 5-O--beta-D-xylopyra-nosyl(1->6)--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005024
Tcmid
6335
Pub Chem
21577106
Etcm Ingredient
2,7-Dimethyl-1,4-dihydronaphthalene-5,8-diol 5-O--beta-D-xylopyra-nosyl(1->6)--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-F5E332C24958
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H32O11/c1-9-3-4-11-12(5-9)16(25)10(2)6-14(11)33-23-21(30)19(28)18(27)15(34-23)8-32-22-20(29)17(26)13(24)7-31-22/h3,6,13,15,17-30H,4-5,7-8H2,1-2H3/t13-,15-,17+,18-,19+,20-,21-,22+,23-/m1/s1
Mol Wt
484.4980000000002
Mol Log P
-1.612479999999999
In Ch Ikey
JRDGQZXXQOUUCJ-YLTSARNPSA-N
Num Hdonors
7
Drug Likeness
0.239
Num Hacceptors
11
Isomeric Smiles
CC1=CCC2=C(C=C(C(=C2C1)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O
Canonical Smiles
CC1=CCC2=C(C=C(C(=C2C1)O)C)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O
Molecular Weight
484.190
Molecular Formula
C23H32O11
Molecular Formula
C23H32O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.239