IngredientID 10636

Amphibin d

C36H49N5O5

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10636
Core Entity Id: 14984
Source Entity Count: 1
Preferred Name: Amphibin d
Name En
Pubchem Id: 12306074
Smiles Canonical: C1([C@@]([H])([C@]([H])(C2([H])[H])Oc(c([H])c3[H])c([H])c([H])c3\C([H])=C([H])/N([H])C(=O)[C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])N1[H])N(C(=O)[C@]([H])(N([H])C([C@]([H])(N(C([H] )([H])[H])C([H])([H])[H])C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])=O)[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])C2([H])[H])=O
Molecular Formula: C36H49N5O5
Molecular Weight: 631.8180
Inchikey: VNEXXKFUERBRNG-ZZEZOPTASA-N
Inchi: InChI=1S/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/b20-18-
Isomeric Smiles: CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C
Cas Id
Ob Score: 17.8650
Mol Logp: 3.3701
Num H Donors: 3
Num H Acceptors: 6
Num Rotatable Bonds: 10
Drug Likeness: 0.3700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Amphibine D

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Amphibin D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Amphibin d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Amphibin d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Amphibine D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Amphibine d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Amphibine d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

amphibin d

Role

preferred

Source

TCMBank

Preferred

Yes

Name

amphibine D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

amphibine D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

缅枣

Role

TCM_name

Source

TCMBank

Preferred

Name

MIAN ZAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Indian jujube

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Amphibine D

Role

alias

Source

HERB_v2

Preferred

Name

Amphibine D

Role

alias

Source

itcmdb_public

Preferred

Name

Benzenepropanamide, .alpha.-(dimethylamino)-N-[2-methyl-1-[[3,3a,11,12,13,14,15,15a-octahydro-13-(1-methylpropyl)-12,15-dioxo-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]butyl]-

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

NSC-218487

Role

alias

Source

itcmdb_public

Preferred

Name

NSC218487

Role

alias

Source

HERB_v2

Preferred

Name

VNEXXKFUERBRNG-ZZEZOPTASA-N

Role

alias

Source

HERB_v2

Preferred

Name

VNEXXKFUERBRNG-ZZEZOPTASA-N

Role

alias

Source

itcmdb_public

Preferred

Name

amphibine d

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Amphibine D缅枣MIAN ZAOIndian jujubeBenzenepropanamide, .alpha.-(dimethylamino)-N-[2-methyl-1-[[3,3a,11,12,13,14,15,15a-octahydro-13-(1-methylpropyl)-12,15-dioxo-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]butyl]-NSC-218487NSC218487VNEXXKFUERBRNG-ZZEZOPTASA-N

Cross References

Trusted external identifiers retained for this final record.

Cas

38496-02-5

Herb

HBIN015904HBIN015906

Npass

NPC212848NPC282781

Tcmid

108125581

Tcmsp

MOL001550

Sym Map

SMIT03945

Pub Chem

123060745318120

Tcmbank

TCMBANKIN008057TCMBANKIN046200TCMBANKIN060657

Etcm Ingredient

Amphibin Damphibine D

Itcmdb Generated

ITX-INGREDIENT-00AC95ECBAC0ITX-INGREDIENT-B4D1F7733649ITX-INGREDIENT-ED425D6D052F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/b20-18-

Mol Wt

631.8180000000002

Smiles

C1([C@@]([H])([C@]([H])(C2([H])[H])Oc(c([H])c3[H])c([H])c([H])c3\C([H])=C([H])/N([H])C(=O)[C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])N1[H])N(C(=O)[C@]([H])(N([H])C([C@]([H])(N(C([H] )([H])[H])C([H])([H])[H])C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])=O)[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])C2([H])[H])=OCCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C

Mol Log P

3.370100000000004

Version

v1,v2

In Ch Ikey

VNEXXKFUERBRNG-ZZEZOPTASA-N

Ob Score

17.86517.86528717.86528711

Suppress

Tcm Name

缅枣

Tcm Name2

MIAN ZAO

Mol2 Path

/TCM_database/2003_3d_all/387.mol2/TCM_database/2007_3d_all/01081.mol2

Reference

Num Hdonors

Tcm Name En

Indian jujube

Drug Likeness

0.37

Num Hacceptors

Isomeric Smiles

CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C

Molecule Weight

631.9

Canonical Smiles

CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C

Herb Alias Names

Amphibine DVNEXXKFUERBRNG-ZZEZOPTASA-NNSC218487NSC-218487Benzenepropanamide, .alpha.-(dimethylamino)-N-[2-methyl-1-[[3,3a,11,12,13,14,15,15a-octahydro-13-(1-methylpropyl)-12,15-dioxo-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]butyl]-

Molecular Weight

631.370

Molecular Weight

631.8

Molecular Formula

C36H49N5O5

Molecular Formula

C36H49N5O5

Molecular Formula

C36H49N5O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.7970.893

Quantitative Estimate Of Drug Likeness（Qed）

0.415