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
- 19927
- Core Entity Id
- 25328
- Source Entity Count
- 1
- Preferred Name
- Gein
- Name En
- Pubchem Id
- 12310056
- Smiles Canonical
- COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
- Molecular Formula
- C21H30O11
- Molecular Weight
- 458.4600
- Inchikey
- FSCNUJMKSQHQSY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9343
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(2-Methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-Methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168209
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168209
Role
alias
Source
HERB_v2
Preferred
No
Name
Eugenol vicanoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eugenol vicanoside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2-Methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triolCHEBI:168209Eugenol vicanoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027409
Npass
NPC33103
Tcmid
8249
Sym Map
SMIT24073
Pub Chem
1231005625087713
Tcmbank
TCMBANKIN024419
Etcm Ingredient
Gein
Itcmdb Generated
ITX-INGREDIENT-480A46A3A28AITX-INGREDIENT-A1B92AC29873
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3
Mol Wt
458.4600000000002
Smiles
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Mol Log P
-1.934299999999998
Version
v2
In Ch Ikey
FSCNUJMKSQHQSY-UHFFFAOYSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.24
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Herb Alias Names
2-(2-Methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triolEugenol vicanosideCHEBI:168209
Molecular Weight
458.180
Molecular Weight
458.5 g/mol
Molecular Formula
C21H30O11
Molecular Formula
C21H30O11
Molecular Formula
C21H30O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.240