ITCMDBv1
IngredientID 31881

Rhodojaponin i

C24H36O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31881
Core Entity Id
38627
Source Entity Count
1
Preferred Name
Rhodojaponin i
Name En
Pubchem Id
101306700
Smiles Canonical
CC(=O)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O
Molecular Formula
C24H36O8
Molecular Weight
452.5440
Inchikey
BQXZYRJBFJGDSL-PLZLAMROSA-N
Inchi
InChI=1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23+,24-/m1/s1
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O
Cas Id
Ob Score
Mol Logp
1.3263
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.4230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Rhodojaponin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhodojaponin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rhodojaponin i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-17-acetyloxy-4,10,15-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecan-3-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-17-acetyloxy-4,10,15-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecan-3-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
26116-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
26116-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
63HXC64W16
Role
alias
Source
itcmdb_public
Preferred
No
Name
63HXC64W16
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9A-METHANO-9AH-CYCLOPENTA(B)HEPTALENE-4,8,11,11A,12(1H)-PENTOL, 2,3-EPOXYDODECAHYDRO-1,1,4,8-TETRAMETHYL-, 11,12-DIACETATE, (2R,3S,3AS,4R,4AR,7R,8R,9AS,11R,11AR,12R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,9A-METHANO-9AH-CYCLOPENTA(B)HEPTALENE-4,8,11,11A,12(1H)-PENTOL, 2,3-EPOXYDODECAHYDRO-1,1,4,8-TETRAMETHYL-, 11,12-DIACETATE, (2R,3S,3AS,4R,4AR,7R,8R,9AS,11R,11AR,12R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9a-Methano-9aH-cyclopenta(b)heptalene-4,8,11,11a,12(1H)-pentol, 2,3-epoxydodecahydro-1,1,4,8-tetramethyl-, 11,12-diacetate, (2R,3S,3as,4R,7R,8R,9as,11R,11aR,12R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9a-Methano-9aH-cyclopenta(b)heptalene-4,8,11,11a,12(1H)-pentol, 2,3-epoxydodecahydro-1,1,4,8-tetramethyl-, 11,12-diacetate, (2R,3S,3as,4R,7R,8R,9as,11R,11aR,12R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
GRAYANOTOXANE-5,6,10,14,16-PENTOL, 2,3-EPOXY-, 6,14-DIACETATE, (2.BETA.,3.BETA.,6.BETA.,14R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6,14-diacetate, (2-beta,3-beta,6-beta,14R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhodojaponin III 9,11-diacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhodojaponin III 9,11-diacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-63HXC64W16
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-63HXC64W16
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-17-acetyloxy-4,10,15-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecan-3-yl) acetate26116-88-163HXC64W167,9A-METHANO-9AH-CYCLOPENTA(B)HEPTALENE-4,8,11,11A,12(1H)-PENTOL, 2,3-EPOXYDODECAHYDRO-1,1,4,8-TETRAMETHYL-, 11,12-DIACETATE, (2R,3S,3AS,4R,4AR,7R,8R,9AS,11R,11AR,12R)-7,9a-Methano-9aH-cyclopenta(b)heptalene-4,8,11,11a,12(1H)-pentol, 2,3-epoxydodecahydro-1,1,4,8-tetramethyl-, 11,12-diacetate, (2R,3S,3as,4R,7R,8R,9as,11R,11aR,12R)-GRAYANOTOXANE-5,6,10,14,16-PENTOL, 2,3-EPOXY-, 6,14-DIACETATE, (2.BETA.,3.BETA.,6.BETA.,14R)-Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6,14-diacetate, (2-beta,3-beta,6-beta,14R)-Rhodojaponin III 9,11-diacetateUNII-63HXC64W16

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042256
Tcmid
18784
Pub Chem
101306700137171712
Tcmbank
TCMBANKIN039261

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23+,24-/m1/s1
Mol Wt
452.5440000000002
Smiles
CC(=O)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O
Mol Log P
1.3263
In Ch Ikey
BQXZYRJBFJGDSL-PLZLAMROSA-N
Mol2 Path
/TCM_database/2007_3d_all/18799.mol2
Reference
5505
Num Hdonors
3
Drug Likeness
0.423
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O
Canonical Smiles
CC(=O)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O
Herb Alias Names
Rhodojaponin III 9,11-diacetate63HXC64W16UNII-63HXC64W1626116-88-17,9A-METHANO-9AH-CYCLOPENTA(B)HEPTALENE-4,8,11,11A,12(1H)-PENTOL, 2,3-EPOXYDODECAHYDRO-1,1,4,8-TETRAMETHYL-, 11,12-DIACETATE, (2R,3S,3AS,4R,4AR,7R,8R,9AS,11R,11AR,12R)-7,9a-Methano-9aH-cyclopenta(b)heptalene-4,8,11,11a,12(1H)-pentol, 2,3-epoxydodecahydro-1,1,4,8-tetramethyl-, 11,12-diacetate, (2R,3S,3as,4R,7R,8R,9as,11R,11aR,12R)-Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6,14-diacetate, (2-beta,3-beta,6-beta,14R)-GRAYANOTOXANE-5,6,10,14,16-PENTOL, 2,3-EPOXY-, 6,14-DIACETATE, (2.BETA.,3.BETA.,6.BETA.,14R)-((1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-17-acetyloxy-4,10,15-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecan-3-yl) acetate
Molecular Weight
452.5 g/mol
Molecular Formula
C24H36O8
Molecular Formula
C24H36O8
Num Rotatable Bonds
2