IngredientID 22429

Isobrucine

C23H26N2O4

Relationship Network

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Herb: 6Ingredient: 1Target: 12Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22429
Core Entity Id: 28116
Source Entity Count: 1
Preferred Name: Isobrucine
Name En
Pubchem Id: 101532796
Smiles Canonical: c1(OC([H])([H])[H])c([H])c([C@@]2([C@@]([H])(N3C([H])([H])C2([H])[H])C([H])([H])[C@@]4([H])\C(=C([H])/C([H])([H])O[H])\C3([H])[H])[C@@]([H])([C@]4([H])C([H])([H])C([H])([H])C5=O)N56)c6c([H])c1OC([H])( [H])[H]
Molecular Formula: C23H26N2O4
Molecular Weight: 394.4710
Inchikey: XTGYWZXUYFAABL-HUJXXYTHSA-N
Inchi: InChI=1S/C23H26N2O4/c1-28-18-10-16-17(11-19(18)29-2)25-21(27)4-3-14-15-9-20-23(16,22(14)25)6-7-24(20)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/t15-,20-,22-,23?/m0/s1
Isomeric Smiles: COC1=C(C=C2C(=C1)C34CCN5[C@H]3C[C@@H](C(=CCO)C5)C6=CCC(=O)N2[C@H]46)OC
Cas Id
Ob Score: 33.5799
Mol Logp: 2.0134
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.7950
Polar Surface Area: 62.0000
Molecular Volume: 274.0000
Alogp: 1.0000

Names

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

Name

Isobrucine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isobrucine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isobrucine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isobrucine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isobrucine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

马钱子

Role

TCM_name

Source

TCMBank

Preferred

Name

MA QIAN ZI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(13S,19S,21S)-14-(2-Hydroxyethylidene)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

(13S,19S,21S)-14-(2-Hydroxyethylidene)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

12,13-Didehydro-2,3-dimethoxy-12,24-secostrychnidin-10-one

Role

alias

Source

itcmdb_public

Preferred

Name

12,13-Didehydro-2,3-dimethoxy-12,24-secostrychnidin-10-one

Role

alias

Source

HERB_v2

Preferred

Name

12,24-Secostrychnidin-10-one, 12,13-didehydro-2,3-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

12,24-Secostrychnidin-10-one, 12,13-didehydro-2,3-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

129724-78-3

Role

alias

Source

itcmdb_public

Preferred

Name

129724-78-3

Role

alias

Source

HERB_v2

Preferred

Name

14-(2-Hydroxyethylidene)-5,6-dimethoxy-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

14-(2-Hydroxyethylidene)-5,6-dimethoxy-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00926473

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00926473

Role

alias

Source

itcmdb_public

Preferred

Name

isobrucine

Role

alias

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.活血疗伤药(9-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating trauma-curing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

马钱子MA QIAN ZI(13S,19S,21S)-14-(2-Hydroxyethylidene)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one12,13-Didehydro-2,3-dimethoxy-12,24-secostrychnidin-10-one12,24-Secostrychnidin-10-one, 12,13-didehydro-2,3-dimethoxy-129724-78-314-(2-Hydroxyethylidene)-5,6-dimethoxy-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-oneDTXSID009264738.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030507

Tcmid

11262

Tcmsp

MOL003436MOL003437

Sym Map

SMIT05504SMIT15988

Pub Chem

101532796308176356598205

Tcmbank

TCMBANKIN038448

Etcm Ingredient

Isobrucine

Itcmdb Generated

ITX-INGREDIENT-20022BBC7237

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C23H26N2O4/c1-28-18-10-16-17(11-19(18)29-2)25-21(27)4-3-14-15-9-20-23(16,22(14)25)6-7-24(20)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/t15-,20-,22-,23?/m0/s1

Mol Wt

394.4710000000002

Smiles

c1(OC([H])([H])[H])c([H])c([C@@]2([C@@]([H])(N3C([H])([H])C2([H])[H])C([H])([H])[C@@]4([H])\C(=C([H])/C([H])([H])O[H])\C3([H])[H])[C@@]([H])([C@]4([H])C([H])([H])C([H])([H])C5=O)N56)c6c([H])c1OC([H])( [H])[H]

37 Flag

C Count

Mol Log P

2.0134

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XTGYWZXUYFAABL-HUJXXYTHSA-N

Ob Score

33.5799465133.57994733.58

Suppress

Tcm Name

马钱子

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/马钱子/structure/Isobrucine.mol2

Num Hdonors

Tcm Name En

MA QIAN ZI

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

3.活血疗伤药(9-9)

Num H Donors

Drug Likeness

0.795

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating trauma-curing medicinal

Isomeric Smiles

COC1=C(C=C2C(=C1)C34CCN5[C@H]3C[C@@H](C(=CCO)C5)C6=CCC(=O)N2[C@H]46)OC

Molecule Weight

334.45

Num H Acceptors

Canonical Smiles

COC1=C(C=C2C(=C1)C34CCN5C3CC(C(=CCO)C5)C6=CCC(=O)N2C46)OC

Herb Alias Names

129724-78-312,13-Didehydro-2,3-dimethoxy-12,24-secostrychnidin-10-one12,24-Secostrychnidin-10-one, 12,13-didehydro-2,3-dimethoxy-(13S,19S,21S)-14-(2-Hydroxyethylidene)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-oneDTXSID0092647314-(2-Hydroxyethylidene)-5,6-dimethoxy-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one

Molecular Weight

396.200

Molecular Volume

274

Molecular Weight

396

Molecule Formula

C23H26N2O4

Molecular Formula

C23H28N2O4

Molecular Formula

C23H28N2O4

Molecular Formula

C23H26N2O4

Num Rotatable Bonds

Link Ingredient Id

5504.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.942

Quantitative Estimate Of Drug Likeness（Qed）

0.793