ITCMDBv1
IngredientID 25762

Medicago

C47H76O18

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Herb: 10Ingredient: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25762
Core Entity Id
31830
Source Entity Count
1
Preferred Name
Medicago
Name En
Pubchem Id
190921
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)O)O)O)O)O
Molecular Formula
C47H76O18
Molecular Weight
929.1070
Inchikey
TYZMLYSDIVGHLP-WJAOUKEHSA-N
Inchi
InChI=1S/C47H76O18/c1-21-30(52)33(55)35(57)38(61-21)64-37-31(53)24(50)19-60-40(37)63-29-11-12-43(4)26(44(29,5)20-49)10-13-45(6)27(43)9-8-22-23-16-42(2,3)14-15-47(23,28(51)17-46(22,45)7)41(59)65-39-36(58)34(56)32(54)25(18-48)62-39/h8,21,23-40,48-58H,9-20H2,1-7H3/t21-,23+,24-,25+,26?,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7([C@@H](C[C@]6([C@@]5(CCC4[C@]3(C)CO)C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)C)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.2496
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
8
Drug Likeness
0.0850
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Medicago
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Medicago
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Medicago
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Medicago
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Medicago
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
158511-58-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
158511-58-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Rhamnopyranosyl-1-2-L-arabinopyranosylcaulophyllogenin 28-O-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Rhamnopyranosyl-1-2-L-arabinopyranosylcaulophyllogenin 28-O-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Medicago-saponin P(2)
Role
alias
Source
HERB_v2
Preferred
No
Name
Medicago-saponin P2
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

158511-58-13-O-Rhamnopyranosyl-1-2-L-arabinopyranosylcaulophyllogenin 28-O-glucopyranosideMedicago-saponin P(2)Medicago-saponin P2[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034621
Npass
NPC90076
Tcmid
32812
Sym Map
SMIT25320
Pub Chem
190921
Tcmbank
TCMBANKIN019285
Itcmdb Generated
ITX-INGREDIENT-410900AE6138

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C47H76O18/c1-21-30(52)33(55)35(57)38(61-21)64-37-31(53)24(50)19-60-40(37)63-29-11-12-43(4)26(44(29,5)20-49)10-13-45(6)27(43)9-8-22-23-16-42(2,3)14-15-47(23,28(51)17-46(22,45)7)41(59)65-39-36(58)34(56)32(54)25(18-48)62-39/h8,21,23-40,48-58H,9-20H2,1-7H3/t21-,23+,24-,25+,26?,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47+/m0/s1
Mol Wt
929.1070000000009
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)O)O)O)O)O
Mol Log P
-0.2495999999999945
Version
v2
In Ch Ikey
TYZMLYSDIVGHLP-WJAOUKEHSA-N
Suppress
0
Num Hdonors
11
Drug Likeness
0.085
Num Hacceptors
18
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7([C@@H](C[C@]6([C@@]5(CCC4[C@]3(C)CO)C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)C)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)O)O)O)O)O
Herb Alias Names
Medicago-saponin P(2)Medicago-saponin P2158511-58-13-O-Rhamnopyranosyl-1-2-L-arabinopyranosylcaulophyllogenin 28-O-glucopyranoside[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Formula
C47H76O18
Molecular Formula
C47H76O18
Num Rotatable Bonds
8