ITCMDBv1
IngredientID 34061

Stipuleanoside r1

C47H74O18

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34061
Core Entity Id
41056
Source Entity Count
1
Preferred Name
Stipuleanoside r1
Name En
Pubchem Id
11766338
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Molecular Formula
C47H74O18
Molecular Weight
927.0910
Inchikey
OIGBNBKGCWDSEQ-GNDIVNLPSA-N
Inchi
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-33(55)34(63-39-32(54)30(52)28(50)23(19-48)60-39)35(36(65-40)37(56)57)64-38-31(53)29(51)24(20-49)61-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
1.4376
Num H Donors
10
Num H Acceptors
16
Num Rotatable Bonds
10
Drug Likeness
0.1100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Stipuleanoside R1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Stipuleanoside r1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stipuleanoside r1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
stipuleanoside r1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3I(2))-17-Carboxy-28-norolean-12-en-3-yl O-I+/--L-arabinofuranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a3)]-I(2)-D-glucopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2))-17-Carboxy-28-norolean-12-en-3-yl O-I+/--L-arabinofuranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a3)]-I(2)-D-glucopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
96627-79-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
96627-79-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763089
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763089
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401103483
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401103483
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl O-alpha-L-arabinofuranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->3)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl O-alpha-L-arabinofuranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->3)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
stipuleanosider1
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid(3I(2))-17-Carboxy-28-norolean-12-en-3-yl O-I+/--L-arabinofuranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a3)]-I(2)-D-glucopyranosiduronic acid96627-79-1AKOS040763089DTXSID401103483beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl O-alpha-L-arabinofuranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->3)]-stipuleanosider1

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044954
Npass
NPC179717
Tcmid
2036725247
Pub Chem
11766338
Tcmbank
TCMBANKIN021856
Etcm Ingredient
Stipuleanoside R1
Itcmdb Generated
ITX-INGREDIENT-99E05305FA64

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-33(55)34(63-39-32(54)30(52)28(50)23(19-48)60-39)35(36(65-40)37(56)57)64-38-31(53)29(51)24(20-49)61-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
Mol Wt
927.0910000000009
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
1.437600000000007
In Ch Ikey
OIGBNBKGCWDSEQ-GNDIVNLPSA-N
Num Hdonors
10
Drug Likeness
0.11
Num Hacceptors
16
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
96627-79-1(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acidbeta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl O-alpha-L-arabinofuranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->3)]-DTXSID401103483AKOS040763089(3I(2))-17-Carboxy-28-norolean-12-en-3-yl O-I+/--L-arabinofuranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a3)]-I(2)-D-glucopyranosiduronic acid
Molecular Weight
926.490
Molecular Formula
C47H74O18
Molecular Formula
C47H74O18
Molecular Formula
C47H74O18
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.408
Quantitative Estimate Of Drug Likeness（Qed）
0.110