IngredientID 43696
21-methoxyl-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[α-l-rhamnopyranosyl-(1→4)]-β-d-glucopyranosyl)oxy]pregn-5,16-en-20-one
C40H62O16
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43696
- Core Entity Id
- 86707
- Source Entity Count
- 1
- Preferred Name
- 21-methoxyl-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[α-l-rhamnopyranosyl-(1→4)]-β-d-glucopyranosyl)oxy]pregn-5,16-en-20-one
- Name En
- Pubchem Id
- 85125003
- Smiles Canonical
- COCC(=O)C1=CCC2C3CC=C4CC(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)CCC4(C)C3CCC12C
- Molecular Formula
- C40H62O16
- Molecular Weight
- 798.4000
- Inchikey
- VDNGQXUEDLDBAA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C40H62O16/c1-17-27(43)29(45)31(47)36(51-17)55-34-26(15-41)54-38(35(33(34)49)56-37-32(48)30(46)28(44)18(2)52-37)53-20-10-12-39(3)19(14-20)6-7-21-22-8-9-24(25(42)16-50-5)40(22,4)13-11-23(21)39/h6,9,17-18,20-23,26-38,41,43-49H,7-8,10-16H2,1-5H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.5000
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 244.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21-Methoxyl-3β-[(O-α-L-rhamnopyranosyl-(1→2)-O-[α-L-rham-nopyranosyl-(1→4)]-β-D-glucopyranosyl)oxy]pregn-5,16-en-20-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21-methoxyl-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[α-l-rhamnopyranosyl-(1→4)]-β-d-glucopyranosyl)oxy]pregn-5,16-en-20-one
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
21-Methoxyl-3β-[(O-α-L-rhamnopyranosyl-(1→2)-O-[α-L-rham-nopyranosyl-(1→4)]-β-D-glucopyranosyl)oxy]pregn-5,16-en-20-one
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN012455
Etcm Ingredient
21-Methoxyl-3β-[(O-α-L-rhamnopyranosyl-(1→2)-O-[α-L-rham-nopyranosyl-(1→4)]-β-D-glucopyranosyl)oxy]pregn-5,16-en-20-one
Itcmdb Generated
ITX-INGREDIENT-6E122A66C8D1
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC=C7C(=O)COC)C)C)CO)O)O)O
Molecular Weight
798.400
Molecular Formula
C40H62O16
Molecular Formula
C40H62O16
Fda Maximum Daily Dose (Fdamdd)
0.110
Quantitative Estimate Of Drug Likeness（Qed）
0.131