ITCMDBv1
IngredientID 14231

Chikusetsusaponin iva butyl ester

C46H74O14

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14231
Core Entity Id
18986
Source Entity Count
1
Preferred Name
Chikusetsusaponin iva butyl ester
Name En
Pubchem Id
44566502
Smiles Canonical
CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)O
Molecular Formula
C46H74O14
Molecular Weight
851.0840
Inchikey
UMELIPOCPCVHGJ-GUQBEPFPSA-N
Inchi
InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1
Isomeric Smiles
CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)O
Cas Id
164990-98-1
Ob Score
52.2540
Mol Logp
3.6673
Num H Donors
7
Num H Acceptors
14
Num Rotatable Bonds
9
Drug Likeness
0.0760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chikusetsusaponin Iva Butyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chikusetsusaponin Iva Butyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chikusetsusaponin iva butyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chikusetsusaponin iva butyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chikusetsusaponin IVA butyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
chikusetsusaponin IVA butyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
CHEBI:67979
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67979
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL502145
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502145
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chikusetsusaponin-IVa butyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Chikusetsusaponin-IVa butyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27136464
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27136464
Role
alias
Source
HERB_v2
Preferred
No
Name
butyl (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
calenduloside F 6'-O-n butyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
calenduloside F 6'-O-n butyl ester
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEBI:67979CHEMBL502145Chikusetsusaponin-IVa butyl esterQ27136464butyl (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylatebutyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylatecalenduloside F 6'-O-n butyl ester

Cross References

Trusted external identifiers retained for this final record.

Cas
164990-98-1
Herb
HBIN020307
Npass
NPC39211
Tcmid
35961
Tcmsp
MOL012508
Sym Map
SMIT13257
Pub Chem
44566502
Tcmbank
TCMBANKIN001737
Etcm Ingredient
chikusetsusaponin IVA butyl ester
Itcmdb Generated
ITX-INGREDIENT-13B99384E63D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1
Mol Wt
851.0840000000007
Cas Id
164990-98-1
Smiles
CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)O
Mol Log P
3.667300000000006
Version
v1,v2
In Ch Ikey
UMELIPOCPCVHGJ-GUQBEPFPSA-N
Ob Score
52.25452.25405552.25405523
Suppress
0
Num Hdonors
7
Drug Likeness
0.076
Num Hacceptors
14
Isomeric Smiles
CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)O
Molecule Weight
851.2
Canonical Smiles
CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)O
Herb Alias Names
Chikusetsusaponin-IVa butyl esterCHEBI:67979butyl (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylatebutyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylateCHEMBL502145calenduloside F 6'-O-n butyl esterQ27136464
Molecular Weight
850.510
Molecular Weight
851.07
Molecular Formula
C46H74O14
Molecular Formula
C46H74O14
Molecular Formula
C46H74O14
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.076
Quantitative Estimate Of Drug Likeness（Qed）
0.076