ITCMDBv1
IngredientID 32058

Rotundifolioside a

C47H76O17

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32058
Core Entity Id
38822
Source Entity Count
1
Preferred Name
Rotundifolioside a
Name En
Pubchem Id
11061975
Smiles Canonical
CC1CCC23COC4(C2C1C)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C
Molecular Formula
C47H76O17
Molecular Weight
913.1080
Inchikey
OERYSJKYOLNHAD-NCFQBMSRSA-N
Inchi
InChI=1S/C47H76O17/c1-21-8-14-46-20-59-47(38(46)22(21)2)15-10-27-43(5)12-11-29(42(3,4)26(43)9-13-44(27,6)45(47,7)16-28(46)51)62-40-36(33(55)31(53)24(17-48)60-40)64-41-37(34(56)32(54)25(18-49)61-41)63-39-35(57)30(52)23(50)19-58-39/h10,15,21-41,48-57H,8-9,11-14,16-20H2,1-7H3/t21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,43+,44-,45+,46+,47+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([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[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C
Cas Id
Ob Score
Mol Logp
0.0961
Num H Donors
10
Num H Acceptors
17
Num Rotatable Bonds
8
Drug Likeness
0.1140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Rotundifolioside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rotundifolioside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rotundifolioside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifolioside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
圆叶柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roundleaf Thorowax*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5R)-2-((2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(((1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-(hydroxymethyl)oxan-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,16alpha)-16-hydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,16alpha)-16-hydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
13b,28-Epoxy-16a-hydroxyurs-11-en-3b-yl b-D-xylopyranosyl-(1->2)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
13b,28-Epoxy-16a-hydroxyurs-11-en-3b-yl b-D-xylopyranosyl-(1->2)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
13beta,28-epoxy-16alpha-hydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
13beta,28-epoxy-16alpha-hydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
626253-89-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
626253-89-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66314
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66314
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134858
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134858
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

圆叶柴胡YUAN YE CHAI HURoundleaf Thorowax*(2S,3R,4S,5R)-2-((2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(((1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-(hydroxymethyl)oxan-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol(3beta,16alpha)-16-hydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside13b,28-Epoxy-16a-hydroxyurs-11-en-3b-yl b-D-xylopyranosyl-(1->2)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside13beta,28-epoxy-16alpha-hydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside626253-89-2CHEBI:66314Q27134858

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042473
Tcmid
18929
Pub Chem
11061975
Tcmbank
TCMBANKIN048803
Etcm Ingredient
Rotundifolioside A
Itcmdb Generated
ITX-INGREDIENT-33B6B84097CD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C47H76O17/c1-21-8-14-46-20-59-47(38(46)22(21)2)15-10-27-43(5)12-11-29(42(3,4)26(43)9-13-44(27,6)45(47,7)16-28(46)51)62-40-36(33(55)31(53)24(17-48)60-40)64-41-37(34(56)32(54)25(18-49)61-41)63-39-35(57)30(52)23(50)19-58-39/h10,15,21-41,48-57H,8-9,11-14,16-20H2,1-7H3/t21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,43+,44-,45+,46+,47+/m1/s1
Mol Wt
913.1080000000007
Mol Log P
0.0961000000000069
In Ch Ikey
OERYSJKYOLNHAD-NCFQBMSRSA-N
Tcm Name
圆叶柴胡
Tcm Name2
YUAN YE CHAI HU
Mol2 Path
/TCM_database/2007_3d_all/18944.mol2
Reference
4331
Num Hdonors
10
Tcm Name En
Roundleaf Thorowax*
Drug Likeness
0.114
Num Hacceptors
17
Isomeric Smiles
C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([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[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C
Canonical Smiles
CC1CCC23COC4(C2C1C)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C
Herb Alias Names
CHEBI:66314(3beta,16alpha)-16-hydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside13beta,28-epoxy-16alpha-hydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol(2S,3R,4S,5R)-2-((2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(((1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-(hydroxymethyl)oxan-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triolQ2713485813b,28-Epoxy-16a-hydroxyurs-11-en-3b-yl b-D-xylopyranosyl-(1->2)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside626253-89-2
Molecular Weight
912.510
Molecular Weight
913.1 g/mol
Molecular Formula
C47H76O17
Molecular Formula
C47H76O17
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.295
Quantitative Estimate Of Drug Likeness（Qed）
0.114