IngredientID 42565
Chlorogenin-3-O-β-D-xylopyranosyl-(1→3)-β-D-glucopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside
C55H90O27
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42565
- Core Entity Id
- 85576
- Source Entity Count
- 1
- Preferred Name
- Chlorogenin-3-O-β-D-xylopyranosyl-(1→3)-β-D-glucopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside
- Name En
- Pubchem Id
- 75069255
- Smiles Canonical
- CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
- Molecular Formula
- C55H90O27
- Molecular Weight
- 1182.5700
- Inchikey
- LJRKVIYLPKSCPE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C55H90O27/c1-20-5-10-55(73-17-20)21(2)34-30(82-55)13-25-23-12-27(59)26-11-22(6-8-53(26,3)24(23)7-9-54(25,34)4)74-50-42(69)39(66)44(33(16-58)77-50)78-52-47(46(38(65)32(15-57)76-52)80-49-41(68)36(63)29(61)19-72-49)81-51-43(70)45(37(64)31(14-56)75-51)79-48-40(67)35(62)28(60)18-71-48/h20-52,56-70H,5-19H2,1-4H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -3.2000
- Num H Donors
- 15
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 414.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chlorogenin-3-O-β-D-xylopyranosyl-(1→3)-β-D-glucopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chlorogenin-3-O-β-D-xylopyranosyl-(1→3)-β-D-glucopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN008406TCMBANKIN036714
Etcm Ingredient
Chlorogenin-3-O-β-D-xylopyranosyl-(1→3)-β-D-glucopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside
Itcmdb Generated
ITX-INGREDIENT-3D1FE40A3F6AITX-INGREDIENT-69F93F85CA6A
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)O)C)C)OC1
Tcm Name
晚香玉
Tcm Name2
WAN XIANG YU
Mol2 Path
/TCM_database/2007_3d_all/03553.mol2
Reference
3002
Tcm Name En
Tuberose
Molecular Weight
1182.570
Molecular Formula
C55H90O27
Molecular Formula
C55H90O27
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.077