IngredientID 40038
(1s,4s,8s)-8,9-dihydroxytetrahydrocarvone 9-o-beta-d-glucopyranoside
C16H28O8
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40038
- Core Entity Id
- 79379
- Source Entity Count
- 1
- Preferred Name
- (1s,4s,8s)-8,9-dihydroxytetrahydrocarvone 9-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 11089348
- Smiles Canonical
- CC1CCC(CC1=O)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C16H28O8
- Molecular Weight
- 348.3920
- Inchikey
- GQERUNCJOQHUKZ-IEFKPFEQSA-N
- Inchi
- InChI=1S/C16H28O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H](CC1=O)[C@@](C)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4408
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,4S,8S)-8,9-Dihydroxytetrahydrocarvone 9-O--beta-D-gluco-pyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1s,4s,8s)-8,9-dihydroxytetrahydrocarvone 9-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,4s,8s)-8,9-dihydroxytetrahydrocarvone 9-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(1S,4S,8S)-8,9-Dihydroxytetrahydrocarvone 9-O--beta-D-gluco-pyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003298
Npass
NPC92943
Tcmid
6141
Pub Chem
11089348
Etcm Ingredient
(1S,4S,8S)-8,9-Dihydroxytetrahydrocarvone 9-O--beta-D-gluco-pyranoside
Itcmdb Generated
ITX-INGREDIENT-65B6B6861350
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H28O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16+/m0/s1
Mol Wt
348.3920000000001
Mol Log P
-1.440799999999999
In Ch Ikey
GQERUNCJOQHUKZ-IEFKPFEQSA-N
Num Hdonors
5
Drug Likeness
0.407
Num Hacceptors
8
Isomeric Smiles
C[C@H]1CC[C@@H](CC1=O)[C@@](C)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Canonical Smiles
CC1CCC(CC1=O)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O
Molecular Weight
534.300
Molecular Formula
C26H46O11
Molecular Formula
C16H28O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.407