ITCMDBv1
IngredientID 34127

Suavissimosider1

C36H56O12

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34127
Core Entity Id
41129
Source Entity Count
1
Preferred Name
Suavissimosider1
Name En
Pubchem Id
21626352
Smiles Canonical
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Molecular Formula
C36H56O12
Molecular Weight
680.8320
Inchikey
YXSQSVWHKZZWDD-FPLSKCGGSA-N
Inchi
InChI=1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21-,22-,23-,24+,25-,26-,27+,28+,31-,32-,33-,34+,35-,36+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
Ob Score
Mol Logp
1.4984
Num H Donors
8
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.1570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Suavissimoside R1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Suavissimosider1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Suavissimosider1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Suavissimosider1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
suavissimosider1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
95645-51-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
95645-51-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760725
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760725
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67821
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67821
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7226
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7226
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7025
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7025
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL868799
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL868799
Role
alias
Source
HERB_v2
Preferred
No
Name
Suavissimoside F1
Role
alias
Source
HERB_v2
Preferred
No
Name
Suavissimoside F1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Suavissimoside R1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Suavissimoside R1
Role
alias
Source
HERB_v2
Preferred
No
Name
suavissimoside R1
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Suavissimoside R1(2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid(2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid95645-51-5AKOS040760725DA-67821FS-7226HY-N7025SCHEMBL868799Suavissimoside F1

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045037
Tcmid
2041734715
Sym Map
SMIT17814
Pub Chem
21626352
Tcmbank
TCMBANKIN009619
Etcm Ingredient
Suavissimoside R1
Itcmdb Generated
ITX-INGREDIENT-0C592A39C261

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21-,22-,23-,24+,25-,26-,27+,28+,31-,32-,33-,34+,35-,36+/m1/s1
Mol Wt
680.8320000000004
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Mol Log P
1.498400000000001
Version
v1,v2
In Ch Ikey
YXSQSVWHKZZWDD-FPLSKCGGSA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.157
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
Suavissimoside R195645-51-5Suavissimoside F1(2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid(2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acidSCHEMBL868799HY-N7025AKOS040760725FS-7226DA-67821
Molecular Weight
680.380
Molecular Weight
680.8 g/mol
Molecular Formula
C36H56O12
Molecular Formula
C36H56O12
Molecular Formula
C36H56O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.188
Quantitative Estimate Of Drug Likeness（Qed）
0.157