IngredientID 44630
(24s,25r)-24-hydroxyspirost-5-en-3β-yl o-α-l-rhamnopyranosyl-(1→2)-o-[α-l-rhamnopyra-nosyl-(1→3)]-β-d-glucopyranoside
C45H72O17
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44630
- Core Entity Id
- 87641
- Source Entity Count
- 1
- Preferred Name
- (24s,25r)-24-hydroxyspirost-5-en-3β-yl o-α-l-rhamnopyranosyl-(1→2)-o-[α-l-rhamnopyra-nosyl-(1→3)]-β-d-glucopyranoside
- Name En
- Pubchem Id
- 74029728
- Smiles Canonical
- CC1COC2(CC1O)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(C)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
- Molecular Formula
- C45H72O17
- Molecular Weight
- 884.4800
- Inchikey
- FYCJCVBJGPSOAX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C45H72O17/c1-18-17-55-45(15-27(18)47)19(2)30-28(62-45)14-26-24-8-7-22-13-23(9-11-43(22,5)25(24)10-12-44(26,30)6)58-42-39(61-41-37(54)35(52)32(49)21(4)57-41)38(33(50)29(16-46)59-42)60-40-36(53)34(51)31(48)20(3)56-40/h7,18-21,23-42,46-54H,8-17H2,1-6H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.9000
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 256.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(24S,25R)-24-Hydroxyspirost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1→2)-O-[α-L-rhamnopyranosyl-(1→3)]-β-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24s,25r)-24-hydroxyspirost-5-en-3β-yl o-α-l-rhamnopyranosyl-(1→2)-o-[α-l-rhamnopyra-nosyl-(1→3)]-β-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(24S,25R)-24-Hydroxyspirost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1→2)-O-[α-L-rhamnopyranosyl-(1→3)]-β-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN015751
Etcm Ingredient
(24S,25R)-24-Hydroxyspirost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1→2)-O-[α-L-rhamnopyranosyl-(1→3)]-β-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-64EA1172D1DF
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
Molecular Weight
884.480
Molecular Formula
C45H72O17
Molecular Formula
C45H72O17
Fda Maximum Daily Dose (Fdamdd)
0.045
Quantitative Estimate Of Drug Likeness（Qed）
0.155