ITCMDBv1
IngredientID 21699

Hupehemonoside

C33H53NO8

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21699
Core Entity Id
27305
Source Entity Count
1
Preferred Name
Hupehemonoside
Name En
Pubchem Id
132538
Smiles Canonical
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)(C)O
Molecular Formula
C33H53NO8
Molecular Weight
591.7860
Inchikey
DHQFYEJMFMYGCV-UHFFFAOYSA-N
Inchi
InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3
Isomeric Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)(C)O
Cas Id
Ob Score
Mol Logp
1.7105
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.3100
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Hupehemonoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hupehemonoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hupehemonoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hupehemonoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
hupehemonoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-HYDROXY-6,10,23-TRIMETHYL-20-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-AZAHEXACYCLO[12.11.0.0(2),(1)(1).0?,?.0(1)?,(2)?.0(1)?,(2)(3)]PENTACOSAN-17-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
10-HYDROXY-6,10,23-TRIMETHYL-20-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-AZAHEXACYCLO[12.11.0.0(2),(1)(1).0?,?.0(1)?,(2)?.0(1)?,(2)(3)]PENTACOSAN-17-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-hydroxy-6,10,23-trimethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-hydroxy-6,10,23-trimethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Role
alias
Source
HERB_v2
Preferred
No
Name
20-hydroxy-6-oxocevan-3-yl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-hydroxy-6-oxocevan-3-yl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS001580891
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS001580891
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS021613833
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS021613833
Role
alias
Source
HERB_v2
Preferred
No
Name
BBL033838
Role
alias
Source
HERB_v2
Preferred
No
Name
BBL033838
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cevan-6-one, 3-(b-D-glucopyranosyloxy)-20-hydroxy-, (3b,5a,17b)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cevan-6-one, 3-(b-D-glucopyranosyloxy)-20-hydroxy-, (3b,5a,17b)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL372757
Role
alias
Source
HERB_v2
Preferred
No
Name
STL372757
Role
alias
Source
itcmdb_public
Preferred
No
Name
VS-12306
Role
alias
Source
HERB_v2
Preferred
No
Name
VS-12306
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

10-HYDROXY-6,10,23-TRIMETHYL-20-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-AZAHEXACYCLO[12.11.0.0(2),(1)(1).0?,?.0(1)?,(2)?.0(1)?,(2)(3)]PENTACOSAN-17-ONE10-hydroxy-6,10,23-trimethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one20-hydroxy-6-oxocevan-3-yl hexopyranosideAKOS001580891AKOS021613833BBL033838Cevan-6-one, 3-(b-D-glucopyranosyloxy)-20-hydroxy-, (3b,5a,17b)-STL372757VS-12306

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029621
Tcmid
9678
Sym Map
SMIT15791
Tcm Id
3668
Pub Chem
132538139291825382893544661317
Tcmbank
TCMBANKIN028128
Etcm Ingredient
Hupehemonoside
Itcmdb Generated
ITX-INGREDIENT-267E273AA667

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3
Mol Wt
591.7860000000004
Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)(C)O
Mol Log P
1.710500000000001
Version
v1,v2
In Ch Ikey
DHQFYEJMFMYGCV-UHFFFAOYSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.31
Num Hacceptors
9
Isomeric Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)(C)O
Canonical Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)(C)O
Herb Alias Names
Cevan-6-one, 3-(b-D-glucopyranosyloxy)-20-hydroxy-, (3b,5a,17b)-20-hydroxy-6-oxocevan-3-yl hexopyranosideBBL033838STL372757AKOS001580891AKOS021613833VS-1230610-hydroxy-6,10,23-trimethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one10-HYDROXY-6,10,23-TRIMETHYL-20-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-AZAHEXACYCLO[12.11.0.0(2),(1)(1).0?,?.0(1)?,(2)?.0(1)?,(2)(3)]PENTACOSAN-17-ONE
Molecular Weight
591.380
Molecular Weight
591.8 g/mol
Molecule Formula
C33H53NO8
Molecular Formula
C33H53NO8
Molecular Formula
C33H53NO8
Molecular Formula
C33H53NO8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.823
Quantitative Estimate Of Drug Likeness（Qed）
0.310