IngredientID 49025
(23s)-3β-[(o-β-d-apiofuranosyl-(1→2)-o-β-d-glucopyranosyl-(1→2)-α-l-arabinopyranosyl-(1→6)-β-d-glucopyranosyl)oxy]-17α,23-epoxy-28,29-dihydroxy-27-norlanost-8-en-24-one
C51H82O23
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49025
- Core Entity Id
- 92036
- Source Entity Count
- 1
- Preferred Name
- (23s)-3β-[(o-β-d-apiofuranosyl-(1→2)-o-β-d-glucopyranosyl-(1→2)-α-l-arabinopyranosyl-(1→6)-β-d-glucopyranosyl)oxy]-17α,23-epoxy-28,29-dihydroxy-27-norlanost-8-en-24-one
- Name En
- Pubchem Id
- 163002239
- Smiles Canonical
- CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(OC3OC(COC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5OC5OCC(O)(CO)C5O)C(O)C(O)C3O)C(CO)(CO)C2CC4)O1
- Molecular Formula
- C51H82O23
- Molecular Weight
- 1062.5200
- Inchikey
- LACGFVMQJFXGRV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C51H82O23/c1-6-26(56)28-15-23(2)51(74-28)14-13-47(4)25-7-8-31-46(3,24(25)9-12-48(47,51)5)11-10-32(49(31,19-53)20-54)71-42-38(63)36(61)35(60)30(70-42)18-67-43-39(33(58)27(57)17-66-43)72-44-40(37(62)34(59)29(16-52)69-44)73-45-41(64)50(65,21-55)22-68-45/h23,27-45,52-55,57-65H,6-22H2,1-5H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -3.2000
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 15
- Drug Likeness
- Polar Surface Area
- 363.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(23S)-3β-[(O-β-D-Apiofuranosyl-(1→2)-O-β-D-glucopyranosyl- (1→2)-α-L-arabinopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α,23-epoxy-28,29-dihydroxy-27-norlanost-8-en-24-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(23s)-3β-[(o-β-d-apiofuranosyl-(1→2)-o-β-d-glucopyranosyl-(1→2)-α-l-arabinopyranosyl-(1→6)-β-d-glucopyranosyl)oxy]-17α,23-epoxy-28,29-dihydroxy-27-norlanost-8-en-24-one
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(23S)-3β-[(O-β-D-Apiofuranosyl-(1→2)-O-β-D-glucopyranosyl- (1→2)-α-L-arabinopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α,23-epoxy-28,29-dihydroxy-27-norlanost-8-en-24-one
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN030246
Etcm Ingredient
(23S)-3β-[(O-β-D-Apiofuranosyl-(1→2)-O-β-D-glucopyranosyl- (1→2)-α-L-arabinopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α,23-epoxy-28,29-dihydroxy-27-norlanost-8-en-24-one
Itcmdb Generated
ITX-INGREDIENT-EDA0BD5AEE75
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(CO9)(CO)O)O)O)O)O)C)C)C)C
Molecular Weight
1062.520
Molecular Formula
C51H82O23
Molecular Formula
C51H82O23
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.073