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
- 1587
- Core Entity Id
- 4953
- Source Entity Count
- 1
- Preferred Name
- 2alpha-hydroxytirotundin
- Name En
- Pubchem Id
- 11089915
- Smiles Canonical
- CC1CC2C(C(CC3(CC(C1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
- Molecular Formula
- C19H28O7
- Molecular Weight
- 368.4260
- Inchikey
- UFLGQPOBCWRADC-UJALFQOCSA-N
- Inchi
- InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18-,19+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@]3(C[C@H]([C@@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 1.3104
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-alpha-Hydroxytirotundin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha-hydroxytirotundin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha-hydroxytirotundin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
InChI=1/C19H28O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18-,19+/m0/s1
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C19H28O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18-,19+/m0/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
UFLGQPOBCWRADC-UJALFQOCSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
UFLGQPOBCWRADC-UJALFQOCSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,4R,8S,9R,11R,13R)-1,13-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,4R,8S,9R,11R,13R)-1,13-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-alpha-HydroxytirotundinInChI=1/C19H28O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18-,19+/m0/s1UFLGQPOBCWRADC-UJALFQOCSA-[(1R,2S,4R,8S,9R,11R,13R)-1,13-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005297
Npass
NPC249020
Tcmid
10768
Pub Chem
11089915
Etcm Ingredient
2-alpha-Hydroxytirotundin
Itcmdb Generated
ITX-INGREDIENT-22EDF39EC512
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18-,19+/m0/s1
Mol Wt
368.4260000000002
Mol Log P
1.3104
In Ch Ikey
UFLGQPOBCWRADC-UJALFQOCSA-N
Num Hdonors
2
Drug Likeness
0.56
Num Hacceptors
7
Isomeric Smiles
C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@]3(C[C@H]([C@@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
Canonical Smiles
CC1CC2C(C(CC3(CC(C1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
Herb Alias Names
UFLGQPOBCWRADC-UJALFQOCSA-[(1R,2S,4R,8S,9R,11R,13R)-1,13-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoateInChI=1/C19H28O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18-,19+/m0/s1
Molecular Weight
368.180
Molecular Formula
C19H28O7
Molecular Formula
C19H28O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.560