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
- 69830
- Core Entity Id
- 132479
- Source Entity Count
- 1
- Preferred Name
- ajugamarin A1
- Name En
- Pubchem Id
- 6440613
- Smiles Canonical
- CC=C(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)O)COC(=O)C
- Molecular Formula
- C29H40O10
- Molecular Weight
- 548.2600
- Inchikey
- HZPBAEMQRBYDPW-CJARLIFWSA-N
- Inchi
- InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.2000
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 11
- Drug Likeness
- Polar Surface Area
- 138.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
ajugamarin A1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
ajugamarin A1
Itcmdb Generated
ITX-INGREDIENT-6BE31F2AE03C
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
548.260
Molecular Formula
C29H40O10
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.212