Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2765
- Core Entity Id
- 6261
- Source Entity Count
- 1
- Preferred Name
- 2s,3r-pterosin l-2'-o-beta-d-glucoside
- Name En
- Pubchem Id
- 138114055
- Smiles Canonical
- CC1=CC2=C(C(=C1CCOC3C(C(C(C(O3)CO)O)O)O)C)C(=O)C(C2O)(C)CO
- Molecular Formula
- C21H30O9
- Molecular Weight
- 426.4620
- Inchikey
- VAENVHFVXODVEC-NCFWXZTASA-N
- Inchi
- InChI=1S/C21H30O9/c1-9-6-12-14(19(28)21(3,8-23)18(12)27)10(2)11(9)4-5-29-20-17(26)16(25)15(24)13(7-22)30-20/h6,13,15-18,20,22-27H,4-5,7-8H2,1-3H3/t13?,15?,16?,17?,18?,20?,21-/m0/s1
- Isomeric Smiles
- CC1=CC2=C(C(=C1CCOC3C(C(C(C(O3)CO)O)O)O)C)C(=O)[C@@](C2O)(C)CO
- Cas Id
- Ob Score
- Mol Logp
- -1.1093
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2S,3R-Pterosin L-2'-O--beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2s,3r-pterosin l-2'-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2s,3r-pterosin l-2'-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1H-Inden-1-one, 6-[2-(beta-D-glucopyranosyloxy)ethyl]-2,3-dihydro-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-, (2S-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 6-[2-(beta-D-glucopyranosyloxy)ethyl]-2,3-dihydro-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-, (2S-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2S,3R-Pterosin L 2'-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2S,3R-Pterosin L 2'-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
61117-89-3
Role
alias
Source
HERB_v2
Preferred
No
Name
61117-89-3
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2S,3R-Pterosin L-2'-O--beta-D-glucoside1H-Inden-1-one, 6-[2-(beta-D-glucopyranosyloxy)ethyl]-2,3-dihydro-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-, (2S-trans)-2S,3R-Pterosin L 2'-O-beta-D-glucoside61117-89-3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006686
Tcmid
18127
Pub Chem
138114055
Etcm Ingredient
2S,3R-Pterosin L-2'-O--beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-04DD8E7176B5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O9/c1-9-6-12-14(19(28)21(3,8-23)18(12)27)10(2)11(9)4-5-29-20-17(26)16(25)15(24)13(7-22)30-20/h6,13,15-18,20,22-27H,4-5,7-8H2,1-3H3/t13?,15?,16?,17?,18?,20?,21-/m0/s1
Mol Wt
426.4620000000002
Mol Log P
-1.10926
In Ch Ikey
VAENVHFVXODVEC-NCFWXZTASA-N
Num Hdonors
6
Drug Likeness
0.332
Num Hacceptors
9
Isomeric Smiles
CC1=CC2=C(C(=C1CCOC3C(C(C(C(O3)CO)O)O)O)C)C(=O)[C@@](C2O)(C)CO
Canonical Smiles
CC1=CC2=C(C(=C1CCOC3C(C(C(C(O3)CO)O)O)O)C)C(=O)C(C2O)(C)CO
Herb Alias Names
2S,3R-Pterosin L 2'-O-beta-D-glucoside1H-Inden-1-one, 6-[2-(beta-D-glucopyranosyloxy)ethyl]-2,3-dihydro-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-, (2S-trans)-61117-89-3
Molecular Weight
426.190
Molecular Formula
C21H30O9
Molecular Formula
C21H30O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.332