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
- 7911
- Core Entity Id
- 11967
- Source Entity Count
- 1
- Preferred Name
- 6-o-p-coumaroylajugol
- Name En
- Pubchem Id
- 14396655
- Smiles Canonical
- CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O
- Molecular Formula
- C24H30O11
- Molecular Weight
- 494.4930
- Inchikey
- VNLQWWMRJUXEDD-HXBOHEENSA-N
- Inchi
- InChI=1S/C24H30O11/c1-24(31)10-15(33-17(27)7-4-12-2-5-13(26)6-3-12)14-8-9-32-22(18(14)24)35-23-21(30)20(29)19(28)16(11-25)34-23/h2-9,14-16,18-23,25-26,28-31H,10-11H2,1H3/b7-4+/t14-,15+,16+,18+,19+,20-,21+,22-,23-,24-/m0/s1
- Isomeric Smiles
- C[C@@]1(C[C@H]([C@H]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)OC(=O)/C=C/C4=CC=C(C=C4)O)O
- Cas Id
- Ob Score
- 26.1300
- Mol Logp
- -0.6092
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O-P-Coumaroylajugol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-O-p-coumaroylajugol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-O-p-coumaroylajugol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-p-coumaroylajugol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-p-coumaroylajugol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-o-p-coumaroylajugol
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012705
Tcmid
4144
Tcmsp
MOL003718
Sym Map
SMIT05748
Pub Chem
14396655
Tcmbank
TCMBANKIN030400
Etcm Ingredient
6-O-p-coumaroylajugol
Itcmdb Generated
ITX-INGREDIENT-F494A2171222
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H30O11/c1-24(31)10-15(33-17(27)7-4-12-2-5-13(26)6-3-12)14-8-9-32-22(18(14)24)35-23-21(30)20(29)19(28)16(11-25)34-23/h2-9,14-16,18-23,25-26,28-31H,10-11H2,1H3/b7-4+/t14-,15+,16+,18+,19+,20-,21+,22-,23-,24-/m0/s1
Mol Wt
494.4930000000002
Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O
Mol Log P
-0.6092000000000001
Version
v1,v2
In Ch Ikey
VNLQWWMRJUXEDD-HXBOHEENSA-N
Ob Score
26.1326.1300355126.130036
Suppress
0
Num Hdonors
6
Drug Likeness
0.22
Num Hacceptors
11
Isomeric Smiles
C[C@@]1(C[C@H]([C@H]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)OC(=O)/C=C/C4=CC=C(C=C4)O)O
Molecule Weight
524.57
Canonical Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O
Molecular Weight
524.190
Molecular Weight
524.57
Molecular Formula
C25H32O12
Molecular Formula
C24H30O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.366
Quantitative Estimate Of Drug Likeness（Qed）
0.197