Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31655
- Core Entity Id
- 38373
- Source Entity Count
- 1
- Preferred Name
- Rebaudioside f
- Name En
- Pubchem Id
- 72941817
- Smiles Canonical
- CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
- Molecular Formula
- C43H68O22
- Molecular Weight
- 936.9950
- Inchikey
- HYLAUKAHEAUVFE-AVBZULRRSA-N
- Inchi
- InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.4748
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rebaudioside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rebaudioside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rebaudioside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rebaudioside f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Rebaudioside F
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Rebaudioside F
Role
alias
Source
HERB_v2
Preferred
No
Name
13-((o-beta-D-Glucopyranosyl-(1->3)-O-(beta-D-xylopyranosyl-(1->2))-beta-D-glucopyranosyl)oxy)-, beta-D-glucopyranosyl ester, (4alpha)-kaur-16-en-18-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-((o-beta-D-Glucopyranosyl-(1->3)-O-(beta-D-xylopyranosyl-(1->2))-beta-D-glucopyranosyl)oxy)-, beta-D-glucopyranosyl ester, (4alpha)-kaur-16-en-18-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
438045-89-7
Role
alias
Source
HERB_v2
Preferred
No
Name
438045-89-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9JYN4KSY90
Role
alias
Source
itcmdb_public
Preferred
No
Name
9JYN4KSY90
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001019862
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001019862
Role
alias
Source
itcmdb_public
Preferred
No
Name
REBF
Role
alias
Source
HERB_v2
Preferred
No
Name
REBF
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9JYN4KSY90
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9JYN4KSY90
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Rebaudioside F13-((o-beta-D-Glucopyranosyl-(1->3)-O-(beta-D-xylopyranosyl-(1->2))-beta-D-glucopyranosyl)oxy)-, beta-D-glucopyranosyl ester, (4alpha)-kaur-16-en-18-oic acid438045-89-79JYN4KSY90DTXSID001019862REBFUNII-9JYN4KSY90[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041982
Tcmid
18546
Pub Chem
72941817
Tcmbank
TCMBANKIN040958
Etcm Ingredient
Rebaudioside F
Itcmdb Generated
ITX-INGREDIENT-9A644C1F88AC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1
Mol Wt
936.9950000000008
Smiles
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
Mol Log P
-4.474799999999981
In Ch Ikey
HYLAUKAHEAUVFE-AVBZULRRSA-N
Mol2 Path
/TCM_database/2007_3d_all/18561.mol2
Reference
1987
Num Hdonors
13
Drug Likeness
0.053
Num Hacceptors
22
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
Herb Alias Names
438045-89-7(-)-Rebaudioside FRebaudioside F, (-)-UNII-9JYN4KSY909JYN4KSY90REBFDTXSID001019862[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate13-((o-beta-D-Glucopyranosyl-(1->3)-O-(beta-D-xylopyranosyl-(1->2))-beta-D-glucopyranosyl)oxy)-, beta-D-glucopyranosyl ester, (4alpha)-kaur-16-en-18-oic acid
Molecular Weight
936.420
Molecular Weight
937 g/mol
Molecular Formula
C43H68O22
Molecular Formula
C43H68O22
Molecular Formula
C43H68O22
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.053