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
- 27370
- Core Entity Id
- 33608
- Source Entity Count
- 1
- Preferred Name
- Neohancoside b
- Name En
- Pubchem Id
- 6438795
- Smiles Canonical
- CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)CO
- Molecular Formula
- C21H36O11
- Molecular Weight
- 464.5080
- Inchikey
- DPZKDTYWRPFLJI-IZZDOVSWSA-N
- Inchi
- InChI=1S/C21H36O11/c1-4-21(3,7-5-6-11(2)8-22)32-20-18(28)16(26)15(25)13(31-20)10-30-19-17(27)14(24)12(23)9-29-19/h4,6,12-20,22-28H,1,5,7-10H2,2-3H3/b11-6+
- Isomeric Smiles
- C/C(=C\CCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)/CO
- Cas Id
- Ob Score
- Mol Logp
- -2.0703
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neohancoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neohancoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neohancoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neohancoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
146763-56-6
Role
alias
Source
HERB_v2
Preferred
No
Name
146763-56-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 1-ethenyl-6-hydroxy-1,5-dimethyl-4-hexenyl 6-O-beta-D-xylopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 1-ethenyl-6-hydroxy-1,5-dimethyl-4-hexenyl 6-O-beta-D-xylopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
146763-56-62-[(6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triolbeta-D-Glucopyranoside, 1-ethenyl-6-hydroxy-1,5-dimethyl-4-hexenyl 6-O-beta-D-xylopyranosyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036640
Tcmid
15394
Pub Chem
6438795
Tcmbank
TCMBANKIN010279
Etcm Ingredient
Neohancoside B
Itcmdb Generated
ITX-INGREDIENT-171C4458D990
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H36O11/c1-4-21(3,7-5-6-11(2)8-22)32-20-18(28)16(26)15(25)13(31-20)10-30-19-17(27)14(24)12(23)9-29-19/h4,6,12-20,22-28H,1,5,7-10H2,2-3H3/b11-6+
Mol Wt
464.5080000000002
Smiles
CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)CO
Mol Log P
-2.070299999999997
In Ch Ikey
DPZKDTYWRPFLJI-IZZDOVSWSA-N
Num Hdonors
7
Drug Likeness
0.177
Num Hacceptors
11
Isomeric Smiles
C/C(=C\CCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)/CO
Canonical Smiles
CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)CO
Herb Alias Names
146763-56-62-[(6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triolbeta-D-Glucopyranoside, 1-ethenyl-6-hydroxy-1,5-dimethyl-4-hexenyl 6-O-beta-D-xylopyranosyl-2-((6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl)oxy-6-((3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxane-3,4,5-triol
Molecular Weight
464.230
Molecular Weight
464.5 g/mol
Molecular Formula
C21H36O11
Molecular Formula
C21H36O11
Molecular Formula
C21H36O11
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.177