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
- 29225
- Core Entity Id
- 35671
- Source Entity Count
- 1
- Preferred Name
- P-beta-rutinosyloxy styrene
- Name En
- Pubchem Id
- 159014
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C=C)O)O)O)O)O)O
- Molecular Formula
- C20H28O10
- Molecular Weight
- 428.4340
- Inchikey
- KVPBAPOAIIQDGQ-XXGVTNRTSA-N
- Inchi
- InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)29-20-18(26)16(24)14(22)12(30-20)8-27-19-17(25)15(23)13(21)9(2)28-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C=C)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6399
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-beta-rutinosyloxy styrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-beta-rutinosyloxy styrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
86849-78-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
86849-78-7
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000998
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000998
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030531251
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030531251
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-K88854092-001-01-7
Role
alias
Source
HERB_v2
Preferred
No
Name
BRD-K88854092-001-01-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301007145
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301007145
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001273
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001273
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169773-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169773-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169773-02
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169773-02
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 4-ethenylphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 4-ethenylphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol86849-78-7ACon1_000998AKOS030531251BRD-K88854092-001-01-7DTXSID301007145MEGxp0_001273NCGC00169773-01NCGC00169773-02beta-D-Glucopyranoside, 4-ethenylphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038980
Tcmid
19073
Pub Chem
159014
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)29-20-18(26)16(24)14(22)12(30-20)8-27-19-17(25)15(23)13(21)9(2)28-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1
Mol Wt
428.4340000000001
Mol Log P
-1.639899999999999
In Ch Ikey
KVPBAPOAIIQDGQ-XXGVTNRTSA-N
Num Hdonors
6
Drug Likeness
0.31
Num Hacceptors
10
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C=C)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C=C)O)O)O)O)O)O
Herb Alias Names
86849-78-7beta-D-Glucopyranoside, 4-ethenylphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triolMEGxp0_001273ACon1_000998DTXSID301007145AKOS030531251NCGC00169773-01NCGC00169773-02BRD-K88854092-001-01-7
Molecular Formula
C20H28O10
Num Rotatable Bonds
6