Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6400
- Core Entity Id
- 10292
- Source Entity Count
- 1
- Preferred Name
- (4s)-p-menth-1-ene-7,8-diol 8-o-beta-d-glucopyra-noside
- Name En
- Pubchem Id
- 10671813
- Smiles Canonical
- CC(C)(C1CCC(=CC1)CO)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
- Molecular Formula
- C21H36O11
- Molecular Weight
- 464.5080
- Inchikey
- YMEXYPPBVYNFSO-YHLHEMTLSA-N
- Inchi
- InChI=1S/C21H36O11/c1-20(2,12-5-3-11(7-22)4-6-12)32-18-16(26)15(25)14(24)13(31-18)8-29-19-17(27)21(28,9-23)10-30-19/h3,12-19,22-28H,4-10H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19-,21-/m1/s1
- Isomeric Smiles
- CC(C)([C@H]1CCC(=CC1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.2348
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4s)-p-menth-1-ene-7,8-diol 8-o-beta-d-glucopyra-noside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4s)-p-menth-1-ene-7,8-diol 8-o-beta-d-glucopyra-noside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010913
Tcmid
13756
Pub Chem
10671813
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H36O11/c1-20(2,12-5-3-11(7-22)4-6-12)32-18-16(26)15(25)14(24)13(31-18)8-29-19-17(27)21(28,9-23)10-30-19/h3,12-19,22-28H,4-10H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19-,21-/m1/s1
Mol Wt
464.5080000000003
Mol Log P
-2.234799999999997
In Ch Ikey
YMEXYPPBVYNFSO-YHLHEMTLSA-N
Num Hdonors
7
Drug Likeness
0.193
Num Hacceptors
11
Isomeric Smiles
CC(C)([C@H]1CCC(=CC1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
Canonical Smiles
CC(C)(C1CCC(=CC1)CO)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Molecular Formula
C21H36O11
Num Rotatable Bonds
8