ITCMDBv1
IngredientID 32066

Rotundifolioside h

C47H76O17

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32066
Core Entity Id
38831
Source Entity Count
1
Preferred Name
Rotundifolioside h
Name En
Pubchem Id
11029347
Smiles Canonical
CC1CCC23COC4(C2C1C)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)C)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
GIGMOKRQIQCYNY-JFEKQVAJSA-N
Inchi
InChI=1S/C47H76O17/c1-21-8-14-46-20-59-47(38(46)22(21)2)15-10-27-42(4)12-11-29(43(5,19-49)26(42)9-13-44(27,6)45(47,7)16-28(46)51)62-40-36(33(55)30(52)23(3)60-40)64-41-37(34(56)32(54)25(17-48)61-41)63-39-35(57)31(53)24(50)18-58-39/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+,42+,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)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)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 h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifolioside h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rotundifolioside h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5R)-2-((2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6R)-4,5-dihydroxy-2-(((1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyloxan-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,5R,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-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)-16,23-dihydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,16alpha)-16,23-dihydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
13b,28-Epoxy-16a,23-dihydroxyurs-11-en-3b-yl b-D-xylopyranosyl-(1->2)-b-D-glucopyranosyl-(1->2)-b-D-fucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
13b,28-Epoxy-16a,23-dihydroxyurs-11-en-3b-yl b-D-xylopyranosyl-(1->2)-b-D-glucopyranosyl-(1->2)-b-D-fucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
13beta,28-epoxy-16alpha,23-dihydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
13beta,28-epoxy-16alpha,23-dihydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
626253-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
626253-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66315
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66315
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134859
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134859
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4S,5R)-2-((2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6R)-4,5-dihydroxy-2-(((1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyloxan-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,5R,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol(3beta,16alpha)-16,23-dihydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranoside13b,28-Epoxy-16a,23-dihydroxyurs-11-en-3b-yl b-D-xylopyranosyl-(1->2)-b-D-glucopyranosyl-(1->2)-b-D-fucopyranoside13beta,28-epoxy-16alpha,23-dihydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranoside626253-88-1CHEBI:66315Q27134859

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042480
Tcmid
18936
Pub Chem
11029347
Tcmbank
TCMBANKIN044435

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)15-10-27-42(4)12-11-29(43(5,19-49)26(42)9-13-44(27,6)45(47,7)16-28(46)51)62-40-36(33(55)30(52)23(3)60-40)64-41-37(34(56)32(54)25(17-48)61-41)63-39-35(57)31(53)24(50)18-58-39/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+,42+,43+,44-,45+,46+,47+/m1/s1
Mol Wt
913.1080000000009
Smiles
CC1CCC23COC4(C2C1C)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C
Mol Log P
0.09610000000000668
In Ch Ikey
GIGMOKRQIQCYNY-JFEKQVAJSA-N
Mol2 Path
/TCM_database/2007_3d_all/18951.mol2
Reference
4331
Num Hdonors
10
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)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)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)CO)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C
Herb Alias Names
CHEBI:66315(3beta,16alpha)-16,23-dihydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranoside13beta,28-epoxy-16alpha,23-dihydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranoside(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-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,5R,6R)-4,5-dihydroxy-2-(((1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyloxan-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triolQ2713485913b,28-Epoxy-16a,23-dihydroxyurs-11-en-3b-yl b-D-xylopyranosyl-(1->2)-b-D-glucopyranosyl-(1->2)-b-D-fucopyranoside626253-88-1
Molecular Weight
913.1 g/mol
Molecular Formula
C47H76O17
Molecular Formula
C47H76O17
Num Rotatable Bonds
8