IngredientID 12987

Brefeldin a

C16H24O4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 5Herb: 4Ingredient: 1Reference: 6Target: 12Links: 27

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12987
Core Entity Id: 17603
Source Entity Count: 1
Preferred Name: Brefeldin a
Name En
Pubchem Id: 133611967
Smiles Canonical: CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O
Molecular Formula: C16H24O4
Molecular Weight: 280.3640
Inchikey: KQNZDYYTLMIZCT-KQPMLPITSA-N
Inchi: InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
Isomeric Smiles: C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O
Cas Id
Ob Score
Mol Logp: 1.9624
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Brefeldin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Brefeldin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Brefeldin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Brefeldin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

brefeldin a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Brefeldin A

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Brefeldin A

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Brefeldin A, Eupenicillium brefeldianum

Role

alias

Source

TCMBank

Preferred

Name

(1R,6S,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE

Role

alias

Source

TCMBank

Preferred

Name

(2E,7S,10E,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one

Role

alias

Source

TCMBank

Preferred

Name

(7S,15S,1R)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-o ne

Role

alias

Source

TCMBank

Preferred

Name

1,6,7,8,9,11a?,12,13,14,14?a-Decahydro-1?,13?-dihydroxy-6?-methyl-4H-cyclopent(f)oxacyclotridecin-4-one

Role

alias

Source

TCMBank

Preferred

Name

20350-15-6

Role

alias

Source

HERB_v2

Preferred

Name

20350-15-6

Role

alias

Source

TCMBank

Preferred

Name

20350-15-6

Role

alias

Source

itcmdb_public

Preferred

Name

4H-Cyclopent(f)oxacyclotridecin-4-one,1,6,7,8,9,11a-beta,12,13,14,14a-alpha-decahydro-1-beta-13-alpha-dihydroxy-6-beta-methyl-

Role

alias

Source

TCMBank

Preferred

Name

AC1O5L8S

Role

alias

Source

TCMBank

Preferred

Name

AKOS024282481

Role

alias

Source

TCMBank

Preferred

Name

Ascotoxin

Role

alias

Source

HERB_v2

Preferred

Name

Ascotoxin

Role

alias

Source

itcmdb_public

Preferred

Name

BSPBio_001480

Role

alias

Source

TCMBank

Preferred

Name

C16H24O4

Role

alias

Source

TCMBank

Preferred

Name

CCG-208020

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1572153

Role

alias

Source

TCMBank

Preferred

Name

Cyanaein

Role

alias

Source

TCMBank

Preferred

Name

Cyanaein

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanaein

Role

alias

Source

HERB_v2

Preferred

Name

Cyanein

Role

alias

Source

HERB_v2

Preferred

Name

Cyanein

Role

alias

Source

TCMBank

Preferred

Name

Cyanein

Role

alias

Source

itcmdb_public

Preferred

Name

Decumbin

Role

alias

Source

HERB_v2

Preferred

Name

Decumbin

Role

alias

Source

TCMBank

Preferred

Name

Decumbin

Role

alias

Source

itcmdb_public

Preferred

Name

G405

Role

alias

Source

TCMBank

Preferred

Name

HMS1361J22

Role

alias

Source

TCMBank

Preferred

Name

HMS1791J22

Role

alias

Source

TCMBank

Preferred

Name

HMS1989J22

Role

alias

Source

TCMBank

Preferred

Name

HMS3402J22

Role

alias

Source

TCMBank

Preferred

Name

IDI1_033950

Role

alias

Source

TCMBank

Preferred

Name

LS-58416

Role

alias

Source

TCMBank

Preferred

Name

MolPort-004-955-162

Role

alias

Source

TCMBank

Preferred

Name

NCGC00017254-03

Role

alias

Source

TCMBank

Preferred

Name

NCGC00017254-04

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025061-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025061-03

Role

alias

Source

TCMBank

Preferred

Name

NSC 56310

Role

alias

Source

TCMBank

Preferred

Name

NSC-89671

Role

alias

Source

TCMBank

Preferred

Name

Nectrolide

Role

alias

Source

itcmdb_public

Preferred

Name

Nectrolide

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL12648486

Role

alias

Source

TCMBank

Preferred

Name

SR-01000597412

Role

alias

Source

TCMBank

Preferred

Name

SR-01000597412-1

Role

alias

Source

TCMBank

Preferred

Name

ST056354

Role

alias

Source

TCMBank

Preferred

Name

Synergisidin

Role

alias

Source

itcmdb_public

Preferred

Name

Synergisidin

Role

alias

Source

HERB_v2

Preferred

Name

UPCMLD-DP095

Role

alias

Source

TCMBank

Preferred

Name

UPCMLD-DP095:001

Role

alias

Source

TCMBank

Preferred

Name

UPCMLD-DP095:002

Role

alias

Source

TCMBank

Preferred

Name

brefeldin A

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-Brefeldin A(+)-Brefeldin A, Eupenicillium brefeldianum(1R,6S,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE(2E,7S,10E,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one(7S,15S,1R)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-o ne1,6,7,8,9,11a?,12,13,14,14?a-Decahydro-1?,13?-dihydroxy-6?-methyl-4H-cyclopent(f)oxacyclotridecin-4-one20350-15-64H-Cyclopent(f)oxacyclotridecin-4-one,1,6,7,8,9,11a-beta,12,13,14,14a-alpha-decahydro-1-beta-13-alpha-dihydroxy-6-beta-methyl-AC1O5L8SAKOS024282481AscotoxinBSPBio_001480C16H24O4CCG-208020CHEMBL1572153CyanaeinCyaneinDecumbinG405HMS1361J22HMS1791J22HMS1989J22HMS3402J22IDI1_033950LS-58416MolPort-004-955-162NCGC00017254-03NCGC00017254-04NCGC00025061-02NCGC00025061-03NSC 56310NSC-89671NectrolideSCHEMBL12648486SR-01000597412SR-01000597412-1ST056354SynergisidinUPCMLD-DP095UPCMLD-DP095:001UPCMLD-DP095:002

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018821

Npass

NPC226226

Tcmid

2600

Sym Map

SMIT14500

Pub Chem

13361196713364020113770481124123450243025102665446346395287620535120453534465362868547795163646696436187657314706735271308166

Tcmbank

TCMBANKIN000015

Drug Bank

DB07348

Etcm Ingredient

Brefeldin A

Itcmdb Generated

ITX-INGREDIENT-CCE036BC2AB9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1

Mol Wt

280.364

Smiles

CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O

Mol Log P

1.962400000000001

Version

v1,v2

In Ch Ikey

KQNZDYYTLMIZCT-KQPMLPITSA-N

Suppress

Num Hdonors

Drug Likeness

0.526

Num Hacceptors

Isomeric Smiles

C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O

Canonical Smiles

CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O

Herb Alias Names

AscotoxinCyaneinDecumbin20350-15-6SynergisidinNectrolide(+)-Brefeldin ACyanaeinBrefeldin-A

Molecular Weight

280.170

Molecular Weight

280.36 g/mol

Molecule Formula

C16H24O4110

Molecular Formula

C16H24O4

Molecular Formula

C16H24O4

Molecular Formula

C16H24O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.882

Quantitative Estimate Of Drug Likeness（Qed）

0.546