IngredientID 19926

Gedunin

C28H34O7

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Experiment: 1Herb: 2Ingredient: 1Reference: 3Target: 12Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19926
Core Entity Id: 25327
Source Entity Count: 1
Preferred Name: Gedunin
Name En
Pubchem Id: 12004512
Smiles Canonical: CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C
Molecular Formula: C28H34O7
Molecular Weight: 482.5730
Inchikey: YJXDGWUNRYLINJ-BHAPSIHVSA-N
Inchi: InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1
Isomeric Smiles: CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C
Cas Id
Ob Score
Mol Logp: 4.5607
Num H Donors: 0
Num H Acceptors: 7
Num Rotatable Bonds: 2
Drug Likeness: 0.4500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gedunin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gedunin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gedunin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gedunin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

gedunin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(-)-gedunin

Role

alias

Source

HERB_v2

Preferred

Name

(-)-gedunin

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-1-(Furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-1,3,3a,4b,5,6,6a,7,8,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]oxireno[2,3-d]isochromen-5-yl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-1-(Furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-1,3,3a,4b,5,6,6a,7,8,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]oxireno[2,3-d]isochromen-5-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

(4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(3-furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydrooxireno[c]phenanthro[1,2-d]pyran-6-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

(4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(3-furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydrooxireno[c]phenanthro[1,2-d]pyran-6-yl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

2753-30-2

Role

alias

Source

itcmdb_public

Preferred

Name

2753-30-2

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65954

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:65954

Role

alias

Source

HERB_v2

Preferred

Name

Gedunine

Role

alias

Source

HERB_v2

Preferred

Name

Gedunine

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 113497

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 113497

Role

alias

Source

HERB_v2

Preferred

Name

Oxireno(c)phenanthro(1,2-d)pyran-3,8(3aH,4bH)-dione, 5-(acetyloxy)-1-(3-furanyl)-1,5,6,6a,7,10a,10b,11,12,12a-decahydro-4b,7,7,10a,12a-pentamethyl-,(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-

Role

alias

Source

HERB_v2

Preferred

Name

Oxireno(c)phenanthro(1,2-d)pyran-3,8(3aH,4bH)-dione, 5-(acetyloxy)-1-(3-furanyl)-1,5,6,6a,7,10a,10b,11,12,12a-decahydro-4b,7,7,10a,12a-pentamethyl-,(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

SMR000232316

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Smr000232316

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

MLS000563507

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(-)-gedunin(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-1-(Furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-1,3,3a,4b,5,6,6a,7,8,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]oxireno[2,3-d]isochromen-5-yl acetate(4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(3-furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydrooxireno[c]phenanthro[1,2-d]pyran-6-yl acetate2753-30-2CHEBI:65954GedunineNSC 113497Oxireno(c)phenanthro(1,2-d)pyran-3,8(3aH,4bH)-dione, 5-(acetyloxy)-1-(3-furanyl)-1,5,6,6a,7,10a,10b,11,12,12a-decahydro-4b,7,7,10a,12a-pentamethyl-,(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetateSMR000232316MLS000563507

Cross References

Trusted external identifiers retained for this final record.

Cas

2753-30-2

Hit

C0099

Herb

HBIN027407HBIN044225

Npass

NPC209364

Tcmid

8248

Tcmsp

MOL010650

Sym Map

SMIT24072SMIT11663

Pub Chem

12004512134692703

Tcmbank

TCMBANKIN036877TCMBANKIN016679

Etcm Ingredient

Gedunin

Itcmdb Generated

ITX-INGREDIENT-4A8996F352EFITX-INGREDIENT-CE463CFD4CA0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1

Mol Wt

482.5730000000003

Smiles

CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C

Mol Log P

4.560700000000004

Version

In Ch Ikey

YJXDGWUNRYLINJ-BHAPSIHVSA-N

Suppress

Mol2 Path

/TCM_database/2003_3d_all/3264.mol2

Reference

Num Hdonors

Drug Likeness

0.45

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C

Molecule Weight

482.62

Canonical Smiles

CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C

Herb Alias Names

2753-30-2Gedunine(-)-geduninNSC 113497CHEBI:65954(4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(3-furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydrooxireno[c]phenanthro[1,2-d]pyran-6-yl acetateOxireno(c)phenanthro(1,2-d)pyran-3,8(3aH,4bH)-dione, 5-(acetyloxy)-1-(3-furanyl)-1,5,6,6a,7,10a,10b,11,12,12a-decahydro-4b,7,7,10a,12a-pentamethyl-,(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-1-(Furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-1,3,3a,4b,5,6,6a,7,8,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]oxireno[2,3-d]isochromen-5-yl acetate[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate

Molecular Weight

482.230

Molecular Weight

482.6 g/mol

Molecular Formula

C28H34O7

Molecular Formula

C28H34O7

Molecular Formula

C28H34O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.944

Quantitative Estimate Of Drug Likeness（Qed）

0.450