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
- 21701
- Core Entity Id
- 27307
- Source Entity Count
- 1
- Preferred Name
- Hupeheninoside
- Name En
- Pubchem Id
- 127202
- Smiles Canonical
- CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
- Molecular Formula
- C33H55NO7
- Molecular Weight
- 577.8030
- Inchikey
- YPEOJRRZBDHCLW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C33H55NO7/c1-16-4-9-26-17(2)19-6-7-20-21(23(19)14-34(26)13-16)10-25-22(20)11-27(36)24-8-5-18(12-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-32,35-39H,4-15H2,1-3H3
- Isomeric Smiles
- CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
- Cas Id
- 98985-22-9
- Ob Score
- Mol Logp
- 2.3874
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hupeheninoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hupeheninoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hupeheninoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hupeheninoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hupeheninoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(hydroxymethyl)-6-[(17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-21-yl)oxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(hydroxymethyl)-6-[(17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-21-yl)oxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
5,14-Cevanine-6-hydroxyl-3-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
5,14-Cevanine-6-hydroxyl-3-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxycevan-2-yl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxycevan-2-yl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
98985-22-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
98985-22-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20912959
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20912959
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3alpha,5alpha,6alpha)-6-hydroxycevan-3-yl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3alpha,5alpha,6alpha)-6-hydroxycevan-3-yl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5alpha,6beta,17beta)-6-hydroxycevan-3-yl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5alpha,6beta,17beta)-6-hydroxycevan-3-yl
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(hydroxymethyl)-6-[(17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-21-yl)oxy]oxane-3,4,5-triol5,14-Cevanine-6-hydroxyl-3-D-glucoside6-hydroxycevan-2-yl hexopyranoside98985-22-9DTXSID20912959beta-D-Glucopyranoside, (3alpha,5alpha,6alpha)-6-hydroxycevan-3-ylbeta-D-Glucopyranoside, (3beta,5alpha,6beta,17beta)-6-hydroxycevan-3-yl
Cross References
Trusted external identifiers retained for this final record.
Cas
98985-22-9
Herb
HBIN029624
Tcmid
9681
Sym Map
SMIT24457
Tcm Id
3666
Pub Chem
127202134611786
Tcmbank
TCMBANKIN013790
Etcm Ingredient
Hupeheninoside
Itcmdb Generated
ITX-INGREDIENT-286157C813BDITX-INGREDIENT-7D03CF80DDE4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C33H55NO7/c1-16-4-9-26-17(2)19-6-7-20-21(23(19)14-34(26)13-16)10-25-22(20)11-27(36)24-8-5-18(12-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-32,35-39H,4-15H2,1-3H3
Mol Wt
577.8030000000005
Cas Id
98985-22-9
Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
Mol Log P
2.387400000000003
Version
v2
In Ch Ikey
YPEOJRRZBDHCLW-UHFFFAOYSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.324
Num Hacceptors
8
Isomeric Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
Canonical Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
Herb Alias Names
98985-22-95,14-Cevanine-6-hydroxyl-3-D-glucoside6-hydroxycevan-2-yl hexopyranosideDTXSID209129592-(hydroxymethyl)-6-[(17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-21-yl)oxy]oxane-3,4,5-triolbeta-D-Glucopyranoside, (3alpha,5alpha,6alpha)-6-hydroxycevan-3-ylbeta-D-Glucopyranoside, (3beta,5alpha,6beta,17beta)-6-hydroxycevan-3-yl
Molecular Weight
577.400
Molecular Weight
577.79
Molecular Formula
C33H55NO7
Molecular Formula
C33H55NO7
Molecular Formula
C33H55NO7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.605
Quantitative Estimate Of Drug Likeness（Qed）
0.324