IngredientID 21661

Hovenine a

C27H42N4O4

Relationship Network

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Herb: 10Ingredient: 1Target: 4Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21661
Core Entity Id: 27261
Source Entity Count: 1
Preferred Name: Hovenine a
Name En
Pubchem Id: 5318090
Smiles Canonical: CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC(C)C)C(C)C)NC
Molecular Formula: C27H42N4O4
Molecular Weight: 486.6570
Inchikey: ARFZEJYVBXGWDN-YPKPFQOOSA-N
Inchi: InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13-
Isomeric Smiles: CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C\NC(=O)C(NC1=O)CC(C)C)C(C)C)NC
Cas Id: 52309-78-1
Ob Score: 17.0220
Mol Logp: 2.8403
Num H Donors: 4
Num H Acceptors: 5
Num Rotatable Bonds: 8
Drug Likeness: 0.4520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Hovenine A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hovenine A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hovenine a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hovenine a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

hovenine A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(Z)-N-[(5E,8E,10Z)-5,8-DIHYDROXY-3-ISOPROPYL-7-(2-METHYLPROPYL)-2-OXA-6,9-DIAZABICYCLO[10.2.2]HEXADECA-1(14),5,8,10,12,15-HEXAEN-4-YL]-3-METHYL-2-(METHYLAMINO)PENTANIMIDIC ACID

Role

alias

Source

TCMBank

Preferred

Name

3-methyl-2-(methylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide

Role

alias

Source

itcmdb_public

Preferred

Name

3-methyl-2-(methylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide

Role

alias

Source

HERB_v2

Preferred

Name

3-methyl-2-(methylamino)-N-[(2Z)-6-(2-methylpropyl)-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]pentanamide

Role

alias

Source

TCMBank

Preferred

Name

3-methyl-2-(methylamino)-N-[7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide

Role

alias

Source

HERB_v2

Preferred

Name

3-methyl-2-(methylamino)-N-[7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide

Role

alias

Source

itcmdb_public

Preferred

Name

3-methyl-2-(methylamino)-N-[7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide

Role

alias

Source

TCMBank

Preferred

Name

AC1NSWCZ

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:175780

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:175780

Role

alias

Source

itcmdb_public

Preferred

Name

N-Demethylfrangulanine

Role

alias

Source

HERB_v2

Preferred

Name

N-Demethylfrangulanine

Role

alias

Source

TCMBank

Preferred

Name

N-Demethylfrangulanine

Role

alias

Source

itcmdb_public

Preferred

Name

hovenine a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(Z)-N-[(5E,8E,10Z)-5,8-DIHYDROXY-3-ISOPROPYL-7-(2-METHYLPROPYL)-2-OXA-6,9-DIAZABICYCLO[10.2.2]HEXADECA-1(14),5,8,10,12,15-HEXAEN-4-YL]-3-METHYL-2-(METHYLAMINO)PENTANIMIDIC ACID3-methyl-2-(methylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide3-methyl-2-(methylamino)-N-[(2Z)-6-(2-methylpropyl)-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]pentanamide3-methyl-2-(methylamino)-N-[7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamideAC1NSWCZCHEBI:175780N-Demethylfrangulanine

Cross References

Trusted external identifiers retained for this final record.

Cas

52309-78-1

Herb

HBIN029574

Npass

NPC85338

Tcmid

9652

Tcmsp

MOL013375

Sym Map

SMIT14029SMIT15787

Pub Chem

5318090

Tcmbank

TCMBANKIN018281

Etcm Ingredient

Hovenine A

Itcmdb Generated

ITX-INGREDIENT-06AA3CC3CB68

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13-

Mol Wt

486.6570000000002

Cas Id

52309-78-1

Smiles

CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC(C)C)C(C)C)NC

Mol Log P

2.840300000000001

Version

v1,v2

In Ch Ikey

ARFZEJYVBXGWDN-YPKPFQOOSA-N

Ob Score

17.02197717.0219770217.022

Suppress

Num Hdonors

Drug Likeness

0.452

Num Hacceptors

Isomeric Smiles

CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C\NC(=O)C(NC1=O)CC(C)C)C(C)C)NC

Molecule Weight

486.73

Canonical Smiles

CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC(C)C)C(C)C)NC

Herb Alias Names

N-DemethylfrangulanineCHEBI:1757803-methyl-2-(methylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide3-methyl-2-(methylamino)-N-[7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide

Molecular Weight

486.320

Molecular Weight

486.65

Molecule Formula

C27H42N4O4

Molecular Formula

C27H42N4O4

Molecular Formula

C27H42N4O4

Molecular Formula

C27H42N4O4

Num Rotatable Bonds

Link Ingredient Id

14029.0

Fda Maximum Daily Dose (Fdamdd)

0.086

Quantitative Estimate Of Drug Likeness（Qed）

0.515