IngredientID 31880

Rhodojaponin iv

C24H38O8

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Herb: 4Ingredient: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31880
Core Entity Id: 38626
Source Entity Count: 1
Preferred Name: Rhodojaponin iv
Name En
Pubchem Id: 442083
Smiles Canonical: CC(=O)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C(C4)O)(C)C)O)(C)O)(C)O
Molecular Formula: C24H38O8
Molecular Weight: 454.5600
Inchikey: CLACQPZPBZLUQK-ZQSAPXNLSA-N
Inchi: InChI=1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,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](C4)O)(C)C)O)(C)O)(C)O
Cas Id
Ob Score: 17.6088
Mol Logp: 1.3099
Num H Donors: 4
Num H Acceptors: 8
Num Rotatable Bonds: 2
Drug Likeness: 0.4590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Rhodojaponin Iv

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Rhodojaponia Iv

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Rhodojaponia iv

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rhodojaponia iv

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rhodojaponin IV

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Rhodojaponin IV

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Rhodojaponin Iv

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Rhodojaponin iv

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rhodojaponin iv

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

rhodojaponia iv

Role

preferred

Source

TCMBank

Preferred

Yes

Name

日本杜鹃花

Role

TCM_name

Source

TCMBank

Preferred

Name

RI BEN DU JUAN HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

japanese Azalea

Role

TCM_name_en

Source

TCMBank

Preferred

Name

30460-34-5

Role

alias

Source

itcmdb_public

Preferred

Name

30460-34-5

Role

alias

Source

TCMBank

Preferred

Name

30460-34-5

Role

alias

Source

HERB_v2

Preferred

Name

6-Acetyl-grayanotoxin I

Role

alias

Source

HERB_v2

Preferred

Name

6-Acetyl-grayanotoxin I

Role

alias

Source

itcmdb_public

Preferred

Name

6-O-ACETYLGRAYANOTOXIN I

Role

alias

Source

itcmdb_public

Preferred

Name

6-O-ACETYLGRAYANOTOXIN I

Role

alias

Source

HERB_v2

Preferred

Name

6-O-Acetyl grayanotoxin 1

Role

alias

Source

itcmdb_public

Preferred

Name

6-O-Acetyl grayanotoxin 1

Role

alias

Source

HERB_v2

Preferred

Name

7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 6,12-diacetate, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-

Role

alias

Source

HERB_v2

Preferred

Name

7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 6,12-diacetate, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-

Role

alias

Source

itcmdb_public

Preferred

Name

7856J6T1U3

Role

alias

Source

HERB_v2

Preferred

Name

7856J6T1U3

Role

alias

Source

itcmdb_public

Preferred

Name

C09180

Role

alias

Source

TCMBank

Preferred

Name

GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 6,14-DIACETATE, (3.BETA.,6.BETA.,14R)-

Role

alias

Source

HERB_v2

Preferred

Name

GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 6,14-DIACETATE, (3.BETA.,6.BETA.,14R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Grayanotoxin III 6,14-diacetate

Role

alias

Source

HERB_v2

Preferred

Name

Grayanotoxin III 6,14-diacetate

Role

alias

Source

itcmdb_public

Preferred

Name

Rhodojaponin IV

Role

alias

Source

itcmdb_public

Preferred

Name

Rhodojaponin IV

Role

alias

Source

HERB_v2

Preferred

Name

UNII-7856J6T1U3

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-7856J6T1U3

Role

alias

Source

HERB_v2

Preferred

Name

rhodojaponin iv

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Rhodojaponia Iv日本杜鹃花RI BEN DU JUAN HUAjapanese Azalea30460-34-56-Acetyl-grayanotoxin I6-O-ACETYLGRAYANOTOXIN I6-O-Acetyl grayanotoxin 17,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 6,12-diacetate, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-7856J6T1U3C09180GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 6,14-DIACETATE, (3.BETA.,6.BETA.,14R)-Grayanotoxin III 6,14-diacetateUNII-7856J6T1U3

Cross References

Trusted external identifiers retained for this final record.

Cas

30460-34-5

Herb

HBIN042255HBIN042259

Npass

NPC39326NPC83406

Tcmid

1878731914

Tcmsp

MOL012446

Sym Map

SMIT13197SMIT19464

Pub Chem

442083

Tcmbank

TCMBANKIN016024TCMBANKIN017604TCMBANKIN059013

Etcm Ingredient

Rhodojaponin IV

Itcmdb Generated

ITX-INGREDIENT-060BC5D810F5ITX-INGREDIENT-63F70B31DCA6ITX-INGREDIENT-E0924F98881BITX-INGREDIENT-FABE56D561E7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19-,21-,22-,23+,24+/m1/s1

Mol Wt

454.5600000000002

Smiles

CC(=O)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C(C4)O)(C)C)O)(C)O)(C)O[C@]12([H])[C@@](O[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([C@@](OC(=O)C([H])([H])[H])([H])[C@@]([C@@](O[H])(C([H])([H])[H])C3( [H])[H])([H])C([H])([H])C4([H])[H])[C@]4([H])[C@]2(O[H])C([H])([H])[H]

Mol Log P

1.309899999999999

Version

v1,v2

In Ch Ikey

CLACQPZPBZLUQK-ZQSAPXNLSA-N

Ob Score

17.608809717.6088117.609

Suppress

Tcm Name

日本杜鹃花

Tcm Name2

RI BEN DU JUAN HUA

Mol2 Path

/TCM_database/2003_3d_all/7335.mol2/TCM_database/2007_3d_all/18802.mol2

Reference

658

Num Hdonors

Tcm Name En

Japanese Azaleajapanese Azalea

Drug Likeness

0.459

Num Hacceptors

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](C4)O)(C)C)O)(C)O)(C)O

Molecule Weight

454.62

Canonical Smiles

CC(=O)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C(C4)O)(C)C)O)(C)O)(C)O

Herb Alias Names

Rhodojaponin IVGrayanotoxin III 6,14-diacetate6-Acetyl-grayanotoxin I30460-34-57856J6T1U36-O-Acetyl grayanotoxin 16-O-ACETYLGRAYANOTOXIN IUNII-7856J6T1U3GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 6,14-DIACETATE, (3.BETA.,6.BETA.,14R)-7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 6,12-diacetate, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-

Molecular Weight

454.260

Molecular Weight

454.55

Molecular Formula

C24H38O8

Molecular Formula

C24H38O8

Molecular Formula

C24H38O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.967

Quantitative Estimate Of Drug Likeness（Qed）

0.459