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
- 27369
- Core Entity Id
- 33607
- Source Entity Count
- 1
- Preferred Name
- Neohancoside a
- Name En
- Pubchem Id
- 131802
- Smiles Canonical
- CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C
- Molecular Formula
- C21H36O10
- Molecular Weight
- 448.5090
- Inchikey
- OKNPZRJNRSGKME-XEGIVNTOSA-N
- Inchi
- InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13-,14+,15-,16+,17-,18-,19+,20+,21?/m1/s1
- Isomeric Smiles
- CC(=CCCC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -1.0427
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neohancoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neohancoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neohancoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neohancoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neohancoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
134553-54-1
Role
alias
Source
HERB_v2
Preferred
No
Name
134553-54-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylocta-1,6-dien-3-yl 6-O-pentopyranosylhexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylocta-1,6-dien-3-yl 6-O-pentopyranosylhexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60928670
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60928670
Role
alias
Source
HERB_v2
Preferred
No
Name
[(R)-1,5-Dimethyl-1-vinyl-4-hexenyl]6-O-(beta-D-xylo-pentopyranosyl)-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 1-ethenyl-1,5-dimethyl-4-hexenyl 6-O-beta-D-xylopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 1-ethenyl-1,5-dimethyl-4-hexenyl 6-O-beta-D-xylopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
linaloyl beta-primerveroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
linaloyl beta-primerveroside
Role
alias
Source
HERB_v2
Preferred
No
Name
linalyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
linalyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
linalyl beta-primeveroside
Role
alias
Source
HERB_v2
Preferred
No
Name
linalyl beta-primeveroside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5S,6R)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol134553-54-13,7-Dimethylocta-1,6-dien-3-yl 6-O-pentopyranosylhexopyranosideDTXSID60928670[(R)-1,5-Dimethyl-1-vinyl-4-hexenyl]6-O-(beta-D-xylo-pentopyranosyl)-beta-D-glucopyranosidebeta-D-Glucopyranoside, 1-ethenyl-1,5-dimethyl-4-hexenyl 6-O-beta-D-xylopyranosyl-linaloyl beta-primerverosidelinalyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranosidelinalyl beta-primeveroside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036639
Tcmid
15393
Sym Map
SMIT16825
Pub Chem
13180273410547
Tcmbank
TCMBANKIN022287
Etcm Ingredient
Neohancoside A
Itcmdb Generated
ITX-INGREDIENT-B4689775A9CA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13-,14+,15-,16+,17-,18-,19+,20+,21?/m1/s1
Mol Wt
448.5090000000001
Smiles
CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C
Mol Log P
-1.042699999999998
Version
v1,v2
In Ch Ikey
OKNPZRJNRSGKME-XEGIVNTOSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.241
Num Hacceptors
10
Isomeric Smiles
CC(=CCCC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C
Canonical Smiles
CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C
Herb Alias Names
134553-54-1linalyl beta-primeverosidelinaloyl beta-primerveroside(2S,3R,4S,5S,6R)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triolDTXSID60928670linalyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside3,7-Dimethylocta-1,6-dien-3-yl 6-O-pentopyranosylhexopyranosidebeta-D-Glucopyranoside, 1-ethenyl-1,5-dimethyl-4-hexenyl 6-O-beta-D-xylopyranosyl-
Molecular Weight
448.230
Molecular Weight
448.5 g/mol
Molecular Formula
C21H36O10
Molecular Formula
C21H36O10
Molecular Formula
C21H36O10
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.241