Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8965
- Core Entity Id
- 13132
- Source Entity Count
- 1
- Preferred Name
- 8-o-primeverosylbellidifolin
- Name En
- Pubchem Id
- 14524491
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)O
- Molecular Formula
- C25H28O15
- Molecular Weight
- 568.4840
- Inchikey
- WXFWOAZVJQTYOI-MUFLDDDDSA-N
- Inchi
- InChI=1S/C25H28O15/c1-35-8-4-10(27)15-13(5-8)38-23-9(26)2-3-12(16(23)19(15)31)39-25-22(34)20(32)18(30)14(40-25)7-37-24-21(33)17(29)11(28)6-36-24/h2-5,11,14,17-18,20-22,24-30,32-34H,6-7H2,1H3/t11-,14-,17+,18-,20+,21-,22-,24+,25-/m1/s1
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9920
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-O-Primeverosylbellidifolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-o-primeverosylbellidifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-o-primeverosylbellidifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-o-primeverosylbellidifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013868
Npass
NPC180890
Tcmid
17840
Pub Chem
14524491
Tcmbank
TCMBANKIN043041
Etcm Ingredient
8-O-Primeverosylbellidifolin
Itcmdb Generated
ITX-INGREDIENT-BC1078DC154C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H28O15/c1-35-8-4-10(27)15-13(5-8)38-23-9(26)2-3-12(16(23)19(15)31)39-25-22(34)20(32)18(30)14(40-25)7-37-24-21(33)17(29)11(28)6-36-24/h2-5,11,14,17-18,20-22,24-30,32-34H,6-7H2,1H3/t11-,14-,17+,18-,20+,21-,22-,24+,25-/m1/s1
Mol Wt
568.4840000000004
Smiles
COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)O
Mol Log P
-1.992
In Ch Ikey
WXFWOAZVJQTYOI-MUFLDDDDSA-N
Mol2 Path
/TCM_database/2007_3d_all/17854.mol2
Reference
2528
Num Hdonors
8
Drug Likeness
0.15
Num Hacceptors
15
Isomeric Smiles
COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O)O
Canonical Smiles
COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)O
Molecular Weight
568.140
Molecular Weight
568.5 g/mol
Molecular Formula
C25H28O15
Molecular Formula
C25H28O15
Molecular Formula
C25H28O15
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.150