IngredientID 20718

Rhodotoxin ii

C22H36O7

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Herb: 10Ingredient: 1Target: 4Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20718
Core Entity Id: 26209
Source Entity Count: 1
Preferred Name: Rhodotoxin ii
Name En
Pubchem Id: 135957141
Smiles Canonical: C1(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])([C@](O[H])(C([H])([H])[H])[C@@]2([H])[C@]3([C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])([C@@](O[H])(C([H])([H])[H])C3([H])[H])C([H]) ([H])C2([H])[H])C([H])([H])[C@@]4([H])O[H])[C@@]14O[H]
Molecular Formula: C22H36O7
Molecular Weight: 412.5230
Inchikey: NXCYBYJXCJWMRY-AUIJVKLYSA-N
Inchi: InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1
Isomeric Smiles: CC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
Cas Id: 1030234
Ob Score: 15.3080
Mol Logp: 0.7391
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 1
Drug Likeness: 0.4020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Rhodotoxin Ii

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Andromedotoxin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Andromedotoxin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Andromedotoxin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Andromedotoxin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Andromedotoxin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Grayanotoxin I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Grayanotoxin I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Grayanotoxin I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Grayanotoxin i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Grayanotoxin i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rhodotoxin Ii

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Rhodotoxin ii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rhodotoxin ii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

rhodotoxin II

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

rhodotoxin II

Role

preferred

Source

TCMBank

Preferred

Yes

Name

木藜芦

Role

TCM_name

Source

TCMBank

Preferred

Name

照山白;美特利杜鹃花;闹羊花;杜鹃花叶;杜鹃花;满山红;龙书杜鹃

Role

TCM_name

Source

TCMBank

Preferred

Name

MU LI LU

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHAO SHAN BAI;MEI TE NI DU JUAN HUA;NAO YANG HUA;DU JUAN HUA YE;DU JUAN HUA;MAN SHAN HONG;LONG SHU DU JUAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Manchurian Rhododendron;Metternich Rhododendron*;Chinese Azalea;Indian Azalea Leaf;Indian AzaIea;Dahurian Rhododendron;Przewallsk Rhododendron*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

One Sided Racemes Leucothoe

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate

Role

alias

Source

TCMBank

Preferred

Name

(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate

Role

alias

Source

TCMBank

Preferred

Name

135912-EP2277880A1

Role

alias

Source

TCMBank

Preferred

Name

135912-EP2292610A1

Role

alias

Source

TCMBank

Preferred

Name

4720-09-6

Role

alias

Source

TCMBank

Preferred

Name

4720/9/6

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

ACon0_000384

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000099

Role

alias

Source

TCMBank

Preferred

Name

AK322338

Role

alias

Source

TCMBank

Preferred

Name

AKOS027326735

Role

alias

Source

TCMBank

Preferred

Name

Acetylandromedol

Role

alias

Source

TCMBank

Preferred

Name

Acetylandromedol

Role

alias

Source

itcmdb_public

Preferred

Name

Acetylandromedol

Role

alias

Source

HERB_v2

Preferred

Name

Andromedotoxin

Role

alias

Source

HERB_v2

Preferred

Name

Andromedotoxin

Role

alias

Source

itcmdb_public

Preferred

Name

Andromedotoxin

Role

alias

Source

TCMBank

Preferred

Name

Asebotoxin

Role

alias

Source

HERB_v2

Preferred

Name

Asebotoxin

Role

alias

Source

TCMBank

Preferred

Name

Asebotoxin

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 2065643

Role

alias

Source

TCMBank

Preferred

Name

C09103

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5542

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5542

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5542

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL3085397

Role

alias

Source

TCMBank

Preferred

Name

G-I

Role

alias

Source

TCMBank

Preferred

Name

GRAYANOTOXIN I

Role

alias

Source

itcmdb_public

Preferred

Name

GRAYANOTOXIN I

Role

alias

Source

HERB_v2

Preferred

Name

GRAYANOTOXIN I

Role

alias

Source

TCMBank

Preferred

Name

GTX-I

Role

alias

Source

TCMBank

Preferred

Name

GTX-I

Role

alias

Source

itcmdb_public

Preferred

Name

GTX-I

Role

alias

Source

HERB_v2

Preferred

Name

Grayanotoxane-3,5,6,10,14,16-hexol 14-acetate

Role

alias

Source

HERB_v2

Preferred

Name

Grayanotoxane-3,5,6,10,14,16-hexol 14-acetate

Role

alias

Source

TCMBank

Preferred

Name

Grayanotoxane-3,5,6,10,14,16-hexol 14-acetate

Role

alias

Source

itcmdb_public

Preferred

Name

Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3beta,6beta,14R)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

HSDB 3463

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_001761

Role

alias

Source

TCMBank

Preferred

Name

NCGC00168796-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00168796-02_C22H36O7_Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3beta,6beta,14R,16alpha)-

Role

alias

Source

TCMBank

Preferred

Name

NP-010017

Role

alias

Source

TCMBank

Preferred

Name

NSC 26711

Role

alias

Source

TCMBank

Preferred

Name

Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetat

Role

alias

Source

TCMBank

Preferred

Name

Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetate

Role

alias

Source

TCMBank

Preferred

Name

Rhodotoxin

Role

alias

Source

itcmdb_public

Preferred

Name

Rhodotoxin

Role

alias

Source

HERB_v2

Preferred

Name

Rhodotoxin

Role

alias

Source

TCMBank

Preferred

Name

Rhodotoxine

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL3229044

Role

alias

Source

TCMBank

Preferred

Name

UNII-W4E6HC3T2B

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-W4E6HC3T2B

Role

alias

Source

TCMBank

Preferred

Name

UNII-W4E6HC3T2B

Role

alias

Source

HERB_v2

Preferred

Name

W4E6HC3T2B

Role

alias

Source

TCMBank

Preferred

Name

W4E6HC3T2B

Role

alias

Source

itcmdb_public

Preferred

Name

W4E6HC3T2B

Role

alias

Source

HERB_v2

Preferred

Name

ZINC3978484

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

AndromedotoxinGrayanotoxin I木藜芦照山白;美特利杜鹃花;闹羊花;杜鹃花叶;杜鹃花;满山红;龙书杜鹃MU LI LUZHAO SHAN BAI;MEI TE NI DU JUAN HUA;NAO YANG HUA;DU JUAN HUA YE;DU JUAN HUA;MAN SHAN HONG;LONG SHU DU JUANManchurian Rhododendron;Metternich Rhododendron*;Chinese Azalea;Indian Azalea Leaf;Indian AzaIea;Dahurian Rhododendron;Przewallsk Rhododendron*One Sided Racemes Leucothoe(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate135912-EP2277880A1135912-EP2292610A14720-09-64720/9/67,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-acetate (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol-, dodecahydro-1,1,4,8-tetramethyl-, 12-acetate, (2S,3aS,4aR,7R,8R,9aS,11R,11aR,12R)-ACon0_000384ACon1_000099AK322338AKOS027326735AcetylandromedolAsebotoxinBRN 2065643C09103CHEBI:5542CHEMBL3085397G-IGTX-IGrayanotoxane-3,5,6,10,14,16-hexol 14-acetateGrayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3beta,6beta,14R)- (9CI)HSDB 3463MEGxp0_001761NCGC00168796-01NCGC00168796-02_C22H36O7_Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3beta,6beta,14R,16alpha)-NP-010017NSC 26711Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetatPerhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetateRhodotoxinRhodotoxineSCHEMBL3229044UNII-W4E6HC3T2BW4E6HC3T2BZINC3978484

Cross References

Trusted external identifiers retained for this final record.

Cas

4720-09-6

Herb

HBIN016025HBIN028404HBIN042280HBIN042281

Npass

NPC179247NPC29342

Tcmid

1161245818992

Tcmsp

MOL005136MOL005139MOL012436

Sym Map

SMIT01270SMIT02193SMIT06937SMIT06940SMIT13188

Tcm Id

100691105160931953219533215466810

Pub Chem

13595714120842231125404697034420349548612

Tcmbank

TCMBANKIN007212TCMBANKIN032099TCMBANKIN051041TCMBANKIN059002

Etcm Ingredient

AndromedotoxinGrayanotoxin Irhodotoxin II

Itcmdb Generated

ITX-INGREDIENT-148B87CEDD6EITX-INGREDIENT-4BE362735D37ITX-INGREDIENT-5B9EAB0CB04BITX-INGREDIENT-BBAF101BA19AITX-INGREDIENT-D2C86A0DBB8B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13-,14-,15-,16+,17+,19+,20+,21+,22-/m0/s1

Mol Wt

412.5230000000001

Cas Id

1030234

Smiles

C1(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])([C@](O[H])(C([H])([H])[H])[C@@]2([H])[C@]3([C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])([C@@](O[H])(C([H])([H])[H])C3([H])[H])C([H]) ([H])C2([H])[H])C([H])([H])[C@@]4([H])O[H])[C@@]14O[H]CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O

Mol Log P

0.7390999999999999

Version

v1,v2

In Ch Ikey

NXCYBYJXCJWMRY-AUIJVKLYSA-NNXCYBYJXCJWMRY-VGBBEZPXSA-N

Ob Score

15.30815.3084069915.30840755.9731824360.55260.5522160.55221022

Suppress

Tcm Name

木藜芦照山白;美特利杜鹃花;闹羊花;杜鹃花叶;杜鹃花;满山红;龙书杜鹃

Tcm Name2

MU LI LUZHAO SHAN BAI;MEI TE NI DU JUAN HUA;NAO YANG HUA;DU JUAN HUA YE;DU JUAN HUA;MAN SHAN HONG;LONG SHU DU JUAN

Mol2 Path

/TCM_database/2003_3d_all/433.mol2/TCM_database/2007_3d_all/08993.mol2

Reference

4, 6, 658, 55085505, 550

Num Hdonors

Tcm Name En

Manchurian Rhododendron;Metternich Rhododendron*;Chinese Azalea;Indian Azalea Leaf;Indian AzaIea;Dahurian Rhododendron;Przewallsk Rhododendron*One Sided Racemes Leucothoe

Drug Likeness

0.402

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)OCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O

Molecule Weight

370.483|412.58412.58

Canonical Smiles

CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O

Herb Alias Names

GRAYANOTOXIN IAsebotoxinRhodotoxinAcetylandromedolGTX-IW4E6HC3T2BCHEBI:5542Grayanotoxane-3,5,6,10,14,16-hexol 14-acetateUNII-W4E6HC3T2B

Molecular Weight

412.250

Molecular Weight

412.5 g/mol412.58

Molecule Formula

C22H36O7

Molecular Formula

C22H36O7

Molecular Formula

C22H36O7

Molecular Formula

C22H36O7

Num Rotatable Bonds

Link Ingredient Id

1270.0

Fda Maximum Daily Dose (Fdamdd)

0.6320.9850.988

Quantitative Estimate Of Drug Likeness（Qed）

0.402