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
- 8975
- Core Entity Id
- 13143
- Source Entity Count
- 1
- Preferred Name
- 8-p-coumaroylharpagide
- Name En
- Pubchem Id
- 10324058
- Smiles Canonical
- CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O
- Molecular Formula
- C24H30O12
- Molecular Weight
- 510.4920
- Inchikey
- AZKQDXZMKREFDY-CBLWINFVSA-N
- Inchi
- InChI=1S/C24H30O12/c1-23(36-16(28)7-4-12-2-5-13(26)6-3-12)10-15(27)24(32)8-9-33-22(20(23)24)35-21-19(31)18(30)17(29)14(11-25)34-21/h2-9,14-15,17-22,25-27,29-32H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/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)OC(=O)/C=C/C4=CC=C(C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4943
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-p-Coumaroylharpagide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-p-Coumaroylharpagide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-p-coumaroylharpagide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-p-coumaroylharpagide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
南非钩麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN FEI GOU MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Devil’s Clow
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4AS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (E)-3-(4-hydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4AS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (E)-3-(4-hydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-O-4-Hydroxycinnamoylharpagide, >=95% (LC/MS-ELSD)
Role
alias
Source
HERB_v2
Preferred
No
Name
8-O-4-Hydroxycinnamoylharpagide, >=95% (LC/MS-ELSD)
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-coumaroylharpagide
Role
alias
Source
HERB_v2
Preferred
No
Name
8-coumaroylharpagide
Role
alias
Source
itcmdb_public
Preferred
No
Name
87686-74-6
Role
alias
Source
HERB_v2
Preferred
No
Name
87686-74-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL513852
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL513852
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-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-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-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-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
南非钩麻NAN FEI GOU MADevil’s Clow(1S,4AS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (E)-3-(4-hydroxyphenyl)acrylate8-O-4-Hydroxycinnamoylharpagide, >=95% (LC/MS-ELSD)8-coumaroylharpagide87686-74-6CHEMBL513852[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-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-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013878
Npass
NPC49597
Tcmid
4163
Pub Chem
10324058
Tcmbank
TCMBANKIN044695
Etcm Ingredient
8-p-Coumaroylharpagide
Itcmdb Generated
ITX-INGREDIENT-F0455122DC3D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H30O12/c1-23(36-16(28)7-4-12-2-5-13(26)6-3-12)10-15(27)24(32)8-9-33-22(20(23)24)35-21-19(31)18(30)17(29)14(11-25)34-21/h2-9,14-15,17-22,25-27,29-32H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
Mol Wt
510.4920000000002
Mol Log P
-1.4943
In Ch Ikey
AZKQDXZMKREFDY-CBLWINFVSA-N
Tcm Name
南非钩麻
Tcm Name2
NAN FEI GOU MA
Mol2 Path
/TCM_database/2007_3d_all/04163.mol2
Reference
5458
Num Hdonors
7
Tcm Name En
Devil’s Clow
Drug Likeness
0.173
Num Hacceptors
12
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)OC(=O)/C=C/C4=CC=C(C=C4)O
Canonical Smiles
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O
Herb Alias Names
87686-74-6[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-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-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate8-coumaroylharpagideCHEMBL5138528-O-4-Hydroxycinnamoylharpagide, >=95% (LC/MS-ELSD)(1S,4AS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (E)-3-(4-hydroxyphenyl)acrylate
Molecular Weight
510.170
Molecular Weight
510.5 g/mol
Molecular Formula
C24H30O12
Molecular Formula
C24H30O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.173