ITCMDBv1
IngredientID 21030

Harpagide

C15H24O10

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Relationship Network

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Herb: 4Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21030
Core Entity Id
26560
Source Entity Count
1
Preferred Name
Harpagide
Name En
Pubchem Id
10044294
Smiles Canonical
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Molecular Formula
C15H24O10
Molecular Weight
364.3470
Inchikey
XUWSHXDEJOOIND-YYDKPPGPSA-N
Inchi
InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1
Isomeric Smiles
C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Cas Id
1835927
Ob Score
9.7620
Mol Logp
-3.4642
Num H Donors
7
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.2670
Polar Surface Area
185.0000
Molecular Volume
315.0000
Alogp
-2.0000

Names

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

Name
Harpagide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Harpagide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Harpagide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Harpagide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Harpagide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Harpagide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
玄参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ningpo Figwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S-(1A,4AA,5A,7A,7A))-1,4A,5,6,7,7A-HEXAHYDRO-4A,5,7-TRIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL BETA-D-GLUCOPYRANOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S-(1A,4AA,5A,7A,7A))-1,4A,5,6,7,7A-HEXAHYDRO-4A,5,7-TRIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL BETA-D-GLUCOPYRANOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6926-08-05 00:00:00
Role
alias
Source
SymMap_v2
Preferred
No
Name
6926-08-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6926-08-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6926/8/5
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032947788
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032947788
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL464889
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464889
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 230-050-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 230-050-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Harpagide
Role
alias
Source
SymMap_v2
Preferred
No
Name
Harpagide (90%)
Role
alias
Source
HERB_v2
Preferred
No
Name
Harpagide (90%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
OF59XHX7SR
Role
alias
Source
itcmdb_public
Preferred
No
Name
OF59XHX7SR
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1425414
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1425414
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-OF59XHX7SR
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OF59XHX7SR
Role
alias
Source
HERB_v2
Preferred
No
Name
harpagide
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

玄参XUAN SHENNingpo Figwort(1S,4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol(1S-(1A,4AA,5A,7A,7A))-1,4A,5,6,7,7A-HEXAHYDRO-4A,5,7-TRIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL BETA-D-GLUCOPYRANOSIDE6926-08-05 00:00:006926-08-56926/8/5AKOS032947788CHEMBL464889EINECS 230-050-0Harpagide (90%)OF59XHX7SRSCHEMBL1425414UNII-OF59XHX7SR

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028806
Tcmid
9236
Tcmsp
MOL007671
Sym Map
SMIT00709
Tcm Id
106711067210673154761673516736
Pub Chem
100442941012862361336122701392921551457060314443895546785295474848093045
Tcmbank
TCMBANKIN038763
Etcm Ingredient
Harpagide
Itcmdb Generated
ITX-INGREDIENT-4E7D459DEB4D

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
Alog P
-2
In Ch I
InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1
Mol Wt
364.347
Cas Id
1835927
37 Flag
37
C Count
24
Mol Log P
-3.464199999999998
N Count
0
O Count
12
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XUWSHXDEJOOIND-YYDKPPGPSA-N
Ob Score
9.7629.7623199.762319116
Suppress
0
Tcm Name
玄参
Tcm Name2
XUAN SHEN
Mol2 Path
/TCM_database/2007_3d_all/09237.mol2
Reference
660, 4483, 4660, 5505
Num Hdonors
7
Tcm Name En
Ningpo Figwort
Num H Donors
6
Drug Likeness
0.267
Num Hacceptors
10
Isomeric Smiles
C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Molecule Weight
364.39
Num H Acceptors
12
Canonical Smiles
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Herb Alias Names
6926-08-5OF59XHX7SREINECS 230-050-0UNII-OF59XHX7SRHarpagide (90%)(1S-(1A,4AA,5A,7A,7A))-1,4A,5,6,7,7A-HEXAHYDRO-4A,5,7-TRIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL BETA-D-GLUCOPYRANOSIDE(1S,4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triolCHEMBL464889SCHEMBL1425414
Molecular Weight
364.140
Molecular Volume
315
Molecular Weight
510
Molecule Formula
C15H24O10|C24H30O11
Molecular Formula
C15H24O10
Molecular Formula
C15H24O10
Num Rotatable Bonds
3
Num Rotatable Bonds
8
Molecular Polar Surface Area
185
Fda Maximum Daily Dose (Fdamdd)
0.374
Quantitative Estimate Of Drug Likeness（Qed）
0.267