Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17200
- Core Entity Id
- 22289
- Source Entity Count
- 1
- Preferred Name
- Dihydrophaseic acid 4-o-beta-d-glucopy-ranoside
- Name En
- Pubchem Id
- 11988281
- Smiles Canonical
- CC(=CC(=O)O)C=CC1(C2(CC(CC1(OC2)C)OC3C(C(C(C(O3)CO)O)O)O)C)O
- Molecular Formula
- C21H32O10
- Molecular Weight
- 444.4770
- Inchikey
- UHHVHDDICOEBTQ-WTZDRGJSSA-N
- Inchi
- InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1
- Isomeric Smiles
- C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9213
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2230
- Polar Surface Area
- 166.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrophaseic acid 4'-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrophaseic acid 4'-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrophaseic acid 4'-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2Z,4E)-5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z,4E)-5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,4E)-5-[(1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z,4E)-5-[(1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734351
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734351
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:23758
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:23758
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27109813
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27109813
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydrophaseic acid 4-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydrophaseic acid 4-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydrophaseic acid-4-O-beta-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydrophaseic acid-4-O-beta-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dihydrophaseic acid 4'-O--beta-D-glucopyranosideDihydrophaseic acid 4'-o-beta-d-glucopyranoside(2Z,4E)-5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid(2Z,4E)-5-[(1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acidAKOS040734351CHEBI:23758Q27109813dihydrophaseic acid 4-O-beta-D-glucosidedihydrophaseic acid-4-O-beta-glucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023955HBIN023956
Npass
NPC19837
Tcmid
35200371715690
Pub Chem
11988281
Etcm Ingredient
Dihydrophaseic acid 4'-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-6971A7E898F8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1
Mol Wt
444.477
Mol Log P
-0.9212999999999989
In Ch Ikey
UHHVHDDICOEBTQ-WTZDRGJSSA-N
Num Hdonors
6
Drug Likeness
0.223
Num Hacceptors
9
Isomeric Smiles
C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O
Canonical Smiles
CC(=CC(=O)O)C=CC1(C2(CC(CC1(OC2)C)OC3C(C(C(C(O3)CO)O)O)O)C)O
Molecular Weight
444.200
Molecular Formula
C21H32O10
Molecular Formula
C21H32O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.748
Quantitative Estimate Of Drug Likeness（Qed）
0.223