IngredientID 43604
(24s,25r)-24-hydroxyspirost-5-en-3β-yl o-α-l-rhamnopyranosyl-(1→2)-o-[o-β-d-glucopy-ranosyl-(1→4)-α-l-rhamnopyranosyl-(1→3)]-β-d-glucopyranoside
C51H82O22
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
- 43604
- Core Entity Id
- 86615
- Source Entity Count
- 1
- Preferred Name
- (24s,25r)-24-hydroxyspirost-5-en-3β-yl o-α-l-rhamnopyranosyl-(1→2)-o-[o-β-d-glucopy-ranosyl-(1→4)-α-l-rhamnopyranosyl-(1→3)]-β-d-glucopyranoside
- Name En
- Pubchem Id
- 73157133
- Smiles Canonical
- CC1COC2(CC1O)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(C)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
- Molecular Formula
- C51H82O22
- Molecular Weight
- 1046.5300
- Inchikey
- OCKBRECFENYRAW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C51H82O22/c1-19-18-64-51(15-28(19)54)20(2)32-29(73-51)14-27-25-8-7-23-13-24(9-11-49(23,5)26(25)10-12-50(27,32)6)67-48-44(72-45-39(61)36(58)33(55)21(3)65-45)43(35(57)31(17-53)69-48)71-46-41(63)38(60)42(22(4)66-46)70-47-40(62)37(59)34(56)30(16-52)68-47/h7,19-22,24-48,52-63H,8-18H2,1-6H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.7000
- Num H Donors
- 12
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 335.0000
- 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-[O-β-D-glucopyranosyl-(1→4)-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-[o-β-d-glucopy-ranosyl-(1→4)-α-l-rhamnopyranosyl-(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-[O-β-D-glucopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→3)]-β-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN012195
Etcm Ingredient
(24S,25R)-24-Hydroxyspirost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→3)]-β-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-A0C4927EB6EF
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)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C
Molecular Weight
1046.530
Molecular Formula
C51H82O22
Molecular Formula
C51H82O22
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.106