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
- 5076
- Core Entity Id
- 8833
- Source Entity Count
- 1
- Preferred Name
- 3-o-methylellagic acid-4'-o-beta-d-xylopyroside
- Name En
- Pubchem Id
- 102030909
- Smiles Canonical
- COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)OC5C(C(C(CO5)O)O)O
- Molecular Formula
- C20H16O12
- Molecular Weight
- 448.3360
- Inchikey
- ZHUIRVBXBXMQPS-WCWFOUMVSA-N
- Inchi
- InChI=1S/C20H16O12/c1-28-15-9(30-20-14(25)12(23)8(22)4-29-20)3-6-11-10-5(18(26)32-17(11)15)2-7(21)13(24)16(10)31-19(6)27/h2-3,8,12,14,20-25H,4H2,1H3/t8-,12+,14-,20-/m1/s1
- Isomeric Smiles
- COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2720
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-o-methylellagic acid-4'-o-beta-d-xylopyroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-methylellagic acid-4'-o-beta-d-xylopyroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009353
Tcmid
38693
Pub Chem
102030909
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H16O12/c1-28-15-9(30-20-14(25)12(23)8(22)4-29-20)3-6-11-10-5(18(26)32-17(11)15)2-7(21)13(24)16(10)31-19(6)27/h2-3,8,12,14,20-25H,4H2,1H3/t8-,12+,14-,20-/m1/s1
Mol Wt
448.3360000000001
Mol Log P
-0.2719999999999999
In Ch Ikey
ZHUIRVBXBXMQPS-WCWFOUMVSA-N
Num Hdonors
5
Drug Likeness
0.157
Num Hacceptors
12
Isomeric Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O
Canonical Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)OC5C(C(C(CO5)O)O)O
Molecular Formula
C20H16O12
Num Rotatable Bonds
3