IngredientID 9700

Adonitoxin

C29H42O10

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 3Ingredient: 1Links: 3

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9700
Core Entity Id: 13949
Source Entity Count: 1
Preferred Name: Adonitoxin
Name En
Pubchem Id: 441838
Smiles Canonical: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C=O)O)O)O
Molecular Formula: C29H42O10
Molecular Weight: 550.6450
Inchikey: ARANEVHRNOGYRH-BBNLJEPRSA-N
Inchi: InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.6059
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.1900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Adonitoxin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Adonitoxin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Adonitoxin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

adonitoxin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

17651-61-5

Role

alias

Source

HERB_v2

Preferred

Name

17651-61-5

Role

alias

Source

itcmdb_public

Preferred

Name

ADONITOXIN [MI]

Role

alias

Source

HERB_v2

Preferred

Name

ADONITOXIN [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Adonitoxigenin + L-rhamnose

Role

alias

Source

HERB_v2

Preferred

Name

Adonitoxigenin + L-rhamnose

Role

alias

Source

itcmdb_public

Preferred

Name

Adonitoxigenin + L-rhamnose [German]

Role

alias

Source

itcmdb_public

Preferred

Name

Adonitoxigenin + L-rhamnose [German]

Role

alias

Source

HERB_v2

Preferred

Name

Adonitoxigenin 3-O-alpha-L-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Adonitoxigenin 3-O-alpha-L-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

BRN 0071158

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 0071158

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 241-632-9

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 241-632-9

Role

alias

Source

HERB_v2

Preferred

Name

HQ20654884

Role

alias

Source

HERB_v2

Preferred

Name

HQ20654884

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-HQ20654884

Role

alias

Source

HERB_v2

Preferred

Name

UNII-HQ20654884

Role

alias

Source

itcmdb_public

Preferred

Name

春福寿草; 伏尔加侧金盏花; 北侧金盏花

Role

TCM_name

Source

TCMBank

Preferred

Name

CHUN FU SHOU CAO; FU ER JIA CE JIN ZHAN HUA; BEI CE JIN ZHAN HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yellow Adonis; Volga Adonis; Siberian Adonis

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

17651-61-5ADONITOXIN [MI]Adonitoxigenin + L-rhamnoseAdonitoxigenin + L-rhamnose [German]Adonitoxigenin 3-O-alpha-L-rhamnosideBRN 0071158EINECS 241-632-9HQ20654884UNII-HQ20654884春福寿草; 伏尔加侧金盏花; 北侧金盏花CHUN FU SHOU CAO; FU ER JIA CE JIN ZHAN HUA; BEI CE JIN ZHAN HUAYellow Adonis; Volga Adonis; Siberian Adonis

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014733

Tcmid

646

Pub Chem

441838

Tcmbank

TCMBANKIN032108TCMBANKIN051643

Etcm Ingredient

Adonitoxin

Itcmdb Generated

ITX-INGREDIENT-7A84F1FA6D42ITX-INGREDIENT-F99654666717

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1

Mol Wt

550.6450000000004

Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C=O)O)O)O

Mol Log P

0.6059000000000003

In Ch Ikey

ARANEVHRNOGYRH-BBNLJEPRSA-N

Tcm Name

春福寿草; 伏尔加侧金盏花; 北侧金盏花

Tcm Name2

CHUN FU SHOU CAO; FU ER JIA CE JIN ZHAN HUA; BEI CE JIN ZHAN HUA

Mol2 Path

/TCM_database/2003_3d_all/193.mol2

Reference

658, 5507

Num Hdonors

Tcm Name En

Yellow Adonis; Volga Adonis; Siberian Adonis

Drug Likeness

0.19

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C=O)O)O)O

Herb Alias Names

17651-61-5Adonitoxigenin + L-rhamnoseAdonitoxigenin 3-O-alpha-L-rhamnosideUNII-HQ20654884EINECS 241-632-9Adonitoxigenin + L-rhamnose [German]BRN 0071158ADONITOXIN [MI]HQ20654884

Molecular Weight

550.280

Molecular Weight

550.6 g/mol

Molecular Formula

C29H42O10

Molecular Formula

C29H42O10

Molecular Formula

C29H42O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.825

Quantitative Estimate Of Drug Likeness（Qed）

0.239