IngredientID 13593

Candletoxin a

C35H44O9

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13593
Core Entity Id: 18280
Source Entity Count: 1
Preferred Name: Candletoxin a
Name En
Pubchem Id: 442008
Smiles Canonical: CCC(C)C(=O)OCC1(C2C1(CC(C3(C2C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C
Molecular Formula: C35H44O9
Molecular Weight: 608.7280
Inchikey: RWBRLONUEAWHRE-HBLGUWCISA-N
Inchi: InChI=1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3/t20?,22-,26+,27-,29-,32-,33-,34+,35-/m1/s1
Isomeric Smiles: CCC(C)C(=O)OC[C@@]1([C@@H]2[C@]1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C
Cas Id: 64854-99-5
Ob Score: 31.8110
Mol Logp: 3.8931
Num H Donors: 2
Num H Acceptors: 9
Num Rotatable Bonds: 9
Drug Likeness: 0.2430
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Candletoxin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Candletoxin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Candletoxin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Candletoxin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Candletoxin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

((1R,2S,6R,10R,11R,12S,13S,15R)-8-((Acetyloxy)methyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-((2-phenylacetyl)oxy)tetracyclo(8.5.0.0,.0,)pentadeca-3,8-dien-12-yl)methyl (2S)-2-methylbutanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

64854-99-5

Role

alias

Source

HERB_v2

Preferred

Name

64854-99-5

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9C3H

Role

alias

Source

TCMBank

Preferred

Name

BRN 2320384

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 2320384

Role

alias

Source

HERB_v2

Preferred

Name

Benzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Benzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester

Role

alias

Source

HERB_v2

Preferred

Name

C09068

Role

alias

Source

HERB_v2

Preferred

Name

C09068

Role

alias

Source

TCMBank

Preferred

Name

C09068

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3352

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3352

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:3352

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20983447

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20983447

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,2S,6R,10R,11R,12S,13S,15R)-8-[(Acetyloxy)methyl]-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-12-yl]methyl (2S)-2-methylbutanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,2S,6R,10S,11R,12S,13S,15R)-8-(Acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,2S,6R,10S,11R,12S,13S,15R)-8-(Acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

candletoxin a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

((1R,2S,6R,10R,11R,12S,13S,15R)-8-((Acetyloxy)methyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-((2-phenylacetyl)oxy)tetracyclo(8.5.0.0,.0,)pentadeca-3,8-dien-12-yl)methyl (2S)-2-methylbutanoic acid64854-99-5AC1L9C3HBRN 2320384Benzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl esterC09068CHEBI:3352DTXSID20983447[(1R,2S,6R,10R,11R,12S,13S,15R)-8-[(Acetyloxy)methyl]-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-12-yl]methyl (2S)-2-methylbutanoic acid[(1R,2S,6R,10S,11R,12S,13S,15R)-8-(Acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate

Cross References

Trusted external identifiers retained for this final record.

Cas

64854-99-5

Herb

HBIN019545

Npass

NPC63951

Tcmid

3074

Tcmsp

MOL002671

Sym Map

SMIT04869SMIT14565

Pub Chem

442008

Tcmbank

TCMBANKIN024894

Etcm Ingredient

Candletoxin A

Itcmdb Generated

ITX-INGREDIENT-0D56442BF0BB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3/t20?,22-,26+,27-,29-,32-,33-,34+,35-/m1/s1

Mol Wt

608.7280000000002

Cas Id

64854-99-5

Smiles

CCC(C)C(=O)OCC1(C2C1(CC(C3(C2C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C

Mol Log P

3.893100000000002

Version

v1,v2

In Ch Ikey

RWBRLONUEAWHRE-HBLGUWCISA-N

Ob Score

31.81131.81119631.81119618

Suppress

Num Hdonors

Drug Likeness

0.243

Num Hacceptors

Isomeric Smiles

CCC(C)C(=O)OC[C@@]1([C@@H]2[C@]1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C

Molecule Weight

608.79

Canonical Smiles

CCC(C)C(=O)OCC1(C2C1(CC(C3(C2C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C

Herb Alias Names

64854-99-5[(1R,2S,6R,10S,11R,12S,13S,15R)-8-(Acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoateBRN 2320384((1R,2S,6R,10R,11R,12S,13S,15R)-8-((Acetyloxy)methyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-((2-phenylacetyl)oxy)tetracyclo(8.5.0.0,.0,)pentadeca-3,8-dien-12-yl)methyl (2S)-2-methylbutanoic acid[(1R,2S,6R,10R,11R,12S,13S,15R)-8-[(Acetyloxy)methyl]-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-12-yl]methyl (2S)-2-methylbutanoic acidBenzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl esterCHEBI:3352DTXSID20983447C09068

Molecular Weight

608.300

Molecular Weight

608.72

Molecule Formula

C35H44O9

Molecular Formula

C35H44O9

Molecular Formula

C35H44O9

Molecular Formula

C35H44O9

Num Rotatable Bonds

Link Ingredient Id

4869.0

Fda Maximum Daily Dose (Fdamdd)

0.959

Quantitative Estimate Of Drug Likeness（Qed）

0.243