IngredientID 37033

Yunaconitine

C35H49NO10

Relationship Network

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37033
Core Entity Id: 44366
Source Entity Count: 1
Preferred Name: Yunaconitine
Name En
Pubchem Id: 101939157
Smiles Canonical: C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@]4(OC(C([H])([H])[H])=O)[C@@]([H])([C@@]([H])(OC(=O)c5c([H])c([H])c(OC([H])([H])[H])c([H])c5[ H])[C@]([C@@]([H])(C4([H])[H])OC([H])([H])[H])(O[H])C6([H])[H])[C@]26[H])[C@]7([H])OC([H])([H])[H])[C@@]7([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]
Molecular Formula: C35H49NO10
Molecular Weight: 643.7740
Inchikey: GAZDXIGXYWVWQX-UHFFFAOYSA-N
Inchi: InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3
Isomeric Smiles: CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC
Cas Id: 79592-91-9
Ob Score: 33.5580
Mol Logp: 1.6859
Num H Donors: 1
Num H Acceptors: 11
Num Rotatable Bonds: 10
Drug Likeness: 0.3530
Polar Surface Area: 122.0000
Molecular Volume: 442.0000
Alogp: 1.0000

Names

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

Name

Isoaconitine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Crassicauline A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Crassicauline a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Crassicauline a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isoaconitine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isoaconitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoaconitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yunaconitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yunaconitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yunaconitine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Yunaconitine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

crassicauline A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

crassicauline A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

膝瓣乌头

Role

TCM_name

Source

TCMBank

Preferred

Name

附子

Role

TCM_name

Source

TCMBank

Preferred

Name

XI BAN WU TOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

yunaconitine

Role

TCM_name2

Source

TCMBank

Preferred

Name

Aconitum carmichaeli

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Geniculate Monkshood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1alpha,3alpha,6alpha,14alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

(1alpha,3alpha,6alpha,14alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

1ST15199

Role

alias

Source

itcmdb_public

Preferred

Name

1ST15199

Role

alias

Source

HERB_v2

Preferred

Name

3-Deoxyyunaconitine

Role

alias

Source

itcmdb_public

Preferred

Name

3-Deoxyyunaconitine

Role

alias

Source

HERB_v2

Preferred

Name

3-alpha,13-Dihydroxyforesaconitine

Role

alias

Source

HERB_v2

Preferred

Name

3-alpha,13-Dihydroxyforesaconitine

Role

alias

Source

SymMap_v2

Preferred

Name

3-alpha,13-Dihydroxyforesaconitine

Role

alias

Source

itcmdb_public

Preferred

Name

70578-24-4

Role

alias

Source

HERB_v2

Preferred

Name

70578-24-4

Role

alias

Source

itcmdb_public

Preferred

Name

70578-24-4

Role

alias

Source

SymMap_v2

Preferred

Name

79592-91-9

Role

alias

Source

itcmdb_public

Preferred

Name

79592-91-9

Role

alias

Source

HERB_v2

Preferred

Name

8-(acetyloxy)-20-ethyl-3alpha,13-dihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl 4-methoxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

8-(acetyloxy)-20-ethyl-3alpha,13-dihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl 4-methoxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L4EJA

Role

alias

Source

SymMap_v2

Preferred

Name

Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-

Role

alias

Source

SymMap_v2

Preferred

Name

Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,8-acetate 14-(4-methoxybenzoate), (1alpha,6alpha,14alpha,16beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,8-acetate 14-(4-methoxybenzoate), (1alpha,6alpha,14alpha,16beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

BCP25728

Role

alias

Source

itcmdb_public

Preferred

Name

BCP25728

Role

alias

Source

HERB_v2

Preferred

Name

BCP25729

Role

alias

Source

HERB_v2

Preferred

Name

BCP25729

Role

alias

Source

itcmdb_public

Preferred

Name

Bulleyaconitine A

Role

alias

Source

itcmdb_public

Preferred

Name

Bulleyaconitine A

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:132640

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:132640

Role

alias

Source

HERB_v2

Preferred

Name

CS-3593

Role

alias

Source

SymMap_v2

Preferred

Name

Crassicaulin A

Role

alias

Source

itcmdb_public

Preferred

Name

Crassicaulin A

Role

alias

Source

HERB_v2

Preferred

Name

Crassicauline-A

Role

alias

Source

HERB_v2

Preferred

Name

Crassicauline-A

Role

alias

Source

itcmdb_public

Preferred

Name

DA-68791

Role

alias

Source

itcmdb_public

Preferred

Name

DA-68791

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701000610

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701000610

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90990805

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90990805

Role

alias

Source

itcmdb_public

Preferred

Name

Guayewuanine B

Role

alias

Source

itcmdb_public

Preferred

Name

Guayewuanine B

Role

alias

Source

HERB_v2

Preferred

Name

Guayewuanine B

Role

alias

Source

SymMap_v2

Preferred

Name

HY-N0333

Role

alias

Source

SymMap_v2

Preferred

Name

Isoaconitine

Role

alias

Source

SymMap_v2

Preferred

Name

Isoaconitine (6CI)

Role

alias

Source

SymMap_v2

Preferred

Name

LS-14030

Role

alias

Source

SymMap_v2

Preferred

Name

Vilmorrianine B

Role

alias

Source

HERB_v2

Preferred

Name

Vilmorrianine B

Role

alias

Source

SymMap_v2

Preferred

Name

Vilmorrianine B

Role

alias

Source

itcmdb_public

Preferred

Name

Vilmorrianine B (7CI)

Role

alias

Source

SymMap_v2

Preferred

Name

Yunaconitine

Role

alias

Source

HERB_v2

Preferred

Name

Yunaconitine

Role

alias

Source

SymMap_v2

Preferred

Name

Yunaconitine

Role

alias

Source

itcmdb_public

Preferred

Name

YunaconitineGuayewuanine B

Role

alias

Source

HERB_v2

Preferred

Name

YunaconitineGuayewuanine B

Role

alias

Source

SymMap_v2

Preferred

Name

YunaconitineGuayewuanine B

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[8-Acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[8-Acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

[8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

[8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

s9398

Role

alias

Source

itcmdb_public

Preferred

Name

s9398

Role

alias

Source

HERB_v2

Preferred

Name

17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

IsoaconitineCrassicauline A膝瓣乌头附子XI BAN WU TOUAconitum carmichaeliGeniculate Monkshood(1alpha,3alpha,6alpha,14alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate1ST151993-Deoxyyunaconitine3-alpha,13-Dihydroxyforesaconitine70578-24-479592-91-98-(acetyloxy)-20-ethyl-3alpha,13-dihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl 4-methoxybenzoateAC1L4EJAAconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,8-acetate 14-(4-methoxybenzoate), (1alpha,6alpha,14alpha,16beta)-BCP25728BCP25729Bulleyaconitine ACHEBI:132640CS-3593Crassicaulin ACrassicauline-ADA-68791DTXSID701000610DTXSID90990805Guayewuanine BHY-N0333Isoaconitine (6CI)LS-14030Vilmorrianine BVilmorrianine B (7CI)YunaconitineGuayewuanine B[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate[8-Acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate[8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoates939817.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

70578-24-479592-91-9

Herb

HBIN021646HBIN030374HBIN048679

Npass

NPC106840NPC260441NPC309407

Tcmid

2292223650365174211

Tcmsp

MOL004756MOL004757MOL006282

Sym Map

SMIT01843SMIT06615SMIT06616SMIT07928SMIT14791

Tcm Id

354754

Pub Chem

1019391571125086312217326113167379313195463113471540814615955914615977815473209315556915753915974422163991042005583844662911450336106918110

Tcmbank

TCMBANKIN012062TCMBANKIN038731TCMBANKIN061233

Etcm Ingredient

crassicauline A

Itcmdb Generated

ITX-INGREDIENT-1741B9F18AECITX-INGREDIENT-687BDAF400D6ITX-INGREDIENT-92C708CEE4B3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1

Mol Wt

643.7740000000001659.7730000000003

Cas Id

79592-91-970578-24-4

Smiles

C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@]4(OC(C([H])([H])[H])=O)[C@@]([H])([C@@]([H])(OC(=O)c5c([H])c([H])c(OC([H])([H])[H])c([H])c5[ H])[C@]([C@@]([H])(C4([H])[H])OC([H])([H])[H])(O[H])C6([H])[H])[C@]26[H])[C@]7([H])OC([H])([H])[H])[C@@]7([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC

37 Flag

C Count

Mol Log P

1.6859000000000022.715100000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

GAZDXIGXYWVWQX-UHFFFAOYSA-NLLEMSCWAKNQHHA-SQJQOUDQSA-NLLEMSCWAKNQHHA-UHFFFAOYSA-N

Ob Score

33.55833.558303734.1342213234.13422132;33.558303734.134221;33.558304

Suppress

Tcm Name

膝瓣乌头附子

Tcm Name2

XI BAN WU TOUyunaconitine

Mol2 Path

/TCM_database/17.温里药(11-13)/附子/structure/crassicauline A.mol2/TCM_database/2007_3d_all/22938.mol2

Reference

618, 660, 1587, 1588

Num Hdonors

Tcm Name En

Aconitum carmichaeliGeniculate Monkshood

Level1 Name

17.温里药(11-13)

Num H Donors

Drug Likeness

0.3530.379

Num Hacceptors

1112

Level1 Name En

interior-warming medicinal

Isomeric Smiles

CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COCCCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COCCCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC

Molecule Weight

643.85659.85

Num H Acceptors

Canonical Smiles

CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COCCCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC

Herb Alias Names

79592-91-9[8-Acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoateCrassicauline-AAconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,8-acetate 14-(4-methoxybenzoate), (1alpha,6alpha,14alpha,16beta)-3-DeoxyyunaconitineCrassicaulin ADTXSID701000610Bulleyaconitine ABCP25729s9398

Molecular Weight

659.330

Molecular Volume

442

Molecular Weight

643.76;659.76644

Molecule Formula

C35H49NO10

Molecular Formula

C35H49NO11

Molecular Formula

C35H49NO10

Molecular Formula

C35H49NO10C35H49NO11

Num Rotatable Bonds

Link Ingredient Id

6615.0

Num Rotatable Bonds

Molecular Polar Surface Area

122

Fda Maximum Daily Dose (Fdamdd)

0.962

Quantitative Estimate Of Drug Likeness（Qed）

0.353