IngredientID 21871

Hypaconitine

C33H45NO10

Relationship Network

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Experiment: 1Herb: 12Ingredient: 1Target: 3Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21871
Core Entity Id: 27495
Source Entity Count: 1
Preferred Name: Hypaconitine
Name En
Pubchem Id: 10008952
Smiles Canonical: C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@@]([H])([C@@]([H])([C@]3(OC(C([H])([H])[H])=O)[C@@]([H])([C@@]([H])(OC(=O)c4c([H])c([H])c([H])c([H])c4[H])[C@]([C@]([H])(OC([H])([H])[H])[C@]3([H])O[H])( O[H])C5([H])[H])[C@]25[H])[C@]6([H])OC([H])([H])[H])N(C([H])([H])[H])C7([H])[H])[C@@]6([H])[C@@]7(C([H])([H])OC([H])([H])[H])C1([H])[H]
Molecular Formula: C33H45NO10
Molecular Weight: 615.7200
Inchikey: FIDOCHXHMJHKRW-VHQVDBNASA-N
Inchi: InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
Isomeric Smiles: CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC
Cas Id: 6900-87-4
Ob Score: 31.3880
Mol Logp: 1.2872
Num H Donors: 2
Num H Acceptors: 11
Num Rotatable Bonds: 8
Drug Likeness: 0.4100
Polar Surface Area: 133.0000
Molecular Volume: 413.0000
Alogp: 0.0000

Names

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

Name

Hypaconitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hypaconitine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hypaconitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hypaconitine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

hypaconitine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

川乌

Role

TCM_name

Source

TCMBank

Preferred

Name

Aconitum carmichaeli

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1ST40114

Role

alias

Source

itcmdb_public

Preferred

Name

1ST40114

Role

alias

Source

HERB_v2

Preferred

Name

6900-87-4

Role

alias

Source

HERB_v2

Preferred

Name

6900-87-4

Role

alias

Source

itcmdb_public

Preferred

Name

AC-35145

Role

alias

Source

itcmdb_public

Preferred

Name

AC-35145

Role

alias

Source

HERB_v2

Preferred

Name

C08688

Role

alias

Source

itcmdb_public

Preferred

Name

C08688

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5831

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5831

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50988763

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50988763

Role

alias

Source

HERB_v2

Preferred

Name

Hypaconitine

Role

alias

Source

TCMBank

Preferred

Name

NS00094337

Role

alias

Source

HERB_v2

Preferred

Name

NS00094337

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2848738

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL2848738

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

aconitine alkaloids

Role

alias

Source

TCMBank

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

川乌Aconitum carmichaeli1ST401146900-87-4AC-35145C08688CHEBI:5831DTXSID50988763NS00094337SCHEMBL2848738[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateaconitine alkaloids15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

6900-87-4

Herb

HBIN029816

Tcmid

10874

Tcmsp

MOL000538MOL009659MOL011520

Sym Map

SMIT00058

Tcm Id

1674120138229223627

Pub Chem

100089521020044221221302611221731551231072613167518313167621413471556613811532114615952323337441737452618864268697174943071771687779063969197380392044463

Tcmbank

TCMBANKIN048200

Etcm Ingredient

Hypaconitine

Itcmdb Generated

ITX-INGREDIENT-0DC9D7D3E560

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

Alog P

In Ch I

InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1

Mol Wt

615.7200000000001

Cas Id

6900-87-4

Smiles

C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@@]([H])([C@@]([H])([C@]3(OC(C([H])([H])[H])=O)[C@@]([H])([C@@]([H])(OC(=O)c4c([H])c([H])c([H])c([H])c4[H])[C@]([C@]([H])(OC([H])([H])[H])[C@]3([H])O[H])( O[H])C5([H])[H])[C@]25[H])[C@]6([H])OC([H])([H])[H])N(C([H])([H])[H])C7([H])[H])[C@@]6([H])[C@@]7(C([H])([H])OC([H])([H])[H])C1([H])[H]

37 Flag

C Count

Mol Log P

1.287200000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

FIDOCHXHMJHKRW-VHQVDBNASA-N

Ob Score

31.38831.38845931.38845938

Suppress

Tcm Name

川乌

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/川乌/Structure/hypaconitine.mol2

Num Hdonors

Tcm Name En

Aconitum carmichaeli

Level1 Name

15.祛风湿药(23-26)

Level2 Name

1.祛风湿散寒药(13-13)

Num H Donors

Drug Likeness

0.41

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing medicinal

Isomeric Smiles

CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC

Molecule Weight

615.79

Num H Acceptors

Canonical Smiles

CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC

Herb Alias Names

6900-87-4[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateC08688CHEBI:5831SCHEMBL2848738DTXSID509887631ST40114AC-35145NS00094337

Molecular Weight

615.300

Molecular Volume

413

Molecular Weight

616

Molecule Formula

C33H45NO10

Molecular Formula

C33H45NO10

Molecular Formula

C33H45NO10

Molecular Formula

C33H45NO10

Num Rotatable Bonds

Molecular Polar Surface Area

133

Fda Maximum Daily Dose (Fdamdd)

0.023

Quantitative Estimate Of Drug Likeness（Qed）

0.410