Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31882
- Core Entity Id
- 38628
- Source Entity Count
- 1
- Preferred Name
- Rhodojaponin ii
- Name En
- Pubchem Id
- 101306702
- Smiles Canonical
- CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O
- Molecular Formula
- C22H34O7
- Molecular Weight
- 410.5070
- Inchikey
- FJISLLRXVSQIES-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H34O7/c1-10(23)28-13-8-21-9-19(4,25)11(16(21)24)6-7-12(21)20(5,26)15-14-17(29-14)18(2,3)22(13,15)27/h11-17,24-27H,6-9H2,1-5H3
- Isomeric Smiles
- CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7555
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhodojaponin Ii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rhodojaponin II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhodojaponin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhodojaponin Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rhodojaponin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhodojaponin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
闹羊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAO YANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Azalea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4,10,15,17-Tetrahydroxy-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
(4,10,15,17-Tetrahydroxy-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
26116-89-2
Role
alias
Source
HERB_v2
Preferred
No
Name
26116-89-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
26116-89-2
Role
alias
Source
TCMBank
Preferred
No
Name
26116-89-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,10,15,17-TETRAHYDROXY-5,5,10,15-TETRAMETHYL-7-OXAPENTACYCLO[12.2.1.0(1),(1)(1).0?,?.0?,?]HEPTADECAN-3-YL ACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
4,10,15,17-TETRAHYDROXY-5,5,10,15-TETRAMETHYL-7-OXAPENTACYCLO[12.2.1.0(1),(1)(1).0?,?.0?,?]HEPTADECAN-3-YL ACETATE
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,10,14,16-tetrahydroxy-2,3-epoxygrayanotoxan-6-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
5,10,14,16-tetrahydroxy-2,3-epoxygrayanotoxan-6-yl acetate
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-acetate, (2R,3S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-
Role
alias
Source
SymMap_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-acetate, (2R,3S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-
Role
alias
Source
TCMBank
Preferred
No
Name
AC-34545
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34545
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L54IZ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L54IZ
Role
alias
Source
TCMBank
Preferred
No
Name
BCP10847
Role
alias
Source
itcmdb_public
Preferred
No
Name
BCP10847
Role
alias
Source
HERB_v2
Preferred
No
Name
BG01121196
Role
alias
Source
TCMBank
Preferred
No
Name
BG01121196
Role
alias
Source
SymMap_v2
Preferred
No
Name
CS-0019451
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0019451
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00949006
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00949006
Role
alias
Source
HERB_v2
Preferred
No
Name
Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6-acetate, (2-beta,3-beta,6-beta,14R)-
Role
alias
Source
TCMBank
Preferred
No
Name
Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6-acetate, (2-beta,3-beta,6-beta,14R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
HY-N2151
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2151
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-90790
Role
alias
Source
TCMBank
Preferred
No
Name
LS-90790
Role
alias
Source
SymMap_v2
Preferred
No
Name
Rhodojaponin II
Role
alias
Source
SymMap_v2
Preferred
No
Name
Rhodojaponin-II
Role
alias
Source
TCMBank
Preferred
No
Name
Rhodojaponin-II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhodojaponin-II
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
闹羊花NAO YANG HUAChinese Azalea(4,10,15,17-Tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl) acetate26116-89-24,10,15,17-TETRAHYDROXY-5,5,10,15-TETRAMETHYL-7-OXAPENTACYCLO[12.2.1.0(1),(1)(1).0?,?.0?,?]HEPTADECAN-3-YL ACETATE5,10,14,16-tetrahydroxy-2,3-epoxygrayanotoxan-6-yl acetate7,9a-Methano-9aH-cyclopenta(b)heptalene-4,8,11,11a,12(1H)-pentol, 2,3-epoxydodecahydro-1,1,4,8-tetramethyl-, 11-acetate, (2R,3S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-AC-34545AC1L54IZBCP10847BG01121196CS-0019451DTXSID00949006Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6-acetate, (2-beta,3-beta,6-beta,14R)-HY-N2151LS-90790Rhodojaponin-II
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042257
Tcmid
18785
Sym Map
SMIT17464
Pub Chem
101306702121107559137077423198051
Tcmbank
TCMBANKIN039623
Etcm Ingredient
Rhodojaponin II
Itcmdb Generated
ITX-INGREDIENT-936EA9482B1F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H34O7/c1-10(23)28-13-8-21-9-19(4,25)11(16(21)24)6-7-12(21)20(5,26)15-14-17(29-14)18(2,3)22(13,15)27/h11-17,24-27H,6-9H2,1-5H3
Mol Wt
410.5070000000002
Mol Log P
0.7554999999999996
Version
v1,v2
In Ch Ikey
FJISLLRXVSQIES-UHFFFAOYSA-N
Suppress
0
Tcm Name
闹羊花
Tcm Name2
NAO YANG HUA
Mol2 Path
/TCM_database/2007_3d_all/18800.mol2
Reference
4780, 5505
Num Hdonors
4
Tcm Name En
Chinese Azalea
Drug Likeness
0.372
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O
Canonical Smiles
CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O
Herb Alias Names
Rhodojaponin-II26116-89-2(4,10,15,17-Tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl) acetateDTXSID00949006BCP10847HY-N2151AC-34545CS-00194515,10,14,16-tetrahydroxy-2,3-epoxygrayanotoxan-6-yl acetate
Molecular Weight
410.230
Molecular Weight
410.5 g/mol
Molecular Formula
C22H34O7
Molecular Formula
C22H34O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.074
Quantitative Estimate Of Drug Likeness（Qed）
0.372