IngredientID 25807

Melianone

C30H46O4

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Herb: 3Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25807
Core Entity Id: 31879
Source Entity Count: 1
Preferred Name: Melianone
Name En
Pubchem Id: 154730898
Smiles Canonical: C([H])([H])([H])C1(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H] )[C@]([H])(O[H])O[C@@]([H])([C@@]5([H])OC5(C([H])([H])[H])C([H])([H])[H])C4([H])[H])C3=C([H])C6([H])[H])[C@]16[H]
Molecular Formula: C30H46O4
Molecular Weight: 470.6940
Inchikey: ZWXPNDUTGNVQEU-UHFFFAOYSA-N
Inchi: InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3
Isomeric Smiles: CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C
Cas Id
Ob Score: 40.7330
Mol Logp: 6.0616
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 2
Drug Likeness: 0.3930
Polar Surface Area: 59.0000
Molecular Volume: 356.0000
Alogp: 5.0000

Names

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

Name

Melianone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Melianone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Melianone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Melianone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

melianone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

苦楝皮

Role

TCM_name

Source

TCMBank

Preferred

Name

Melia azedarach L

Role

TCM_name2

Source

TCMBank

Preferred

Name

Szechwan chinaberry bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

HERB_v2

Preferred

Name

21,23:24,25-Diepoxy-21-hydroxylanost-7-en-3-one (13alpha,14beta,17alpha,20S,21R,23R,24R)-

Role

alias

Source

HERB_v2

Preferred

Name

21,23:24,25-Diepoxy-21-hydroxylanost-7-en-3-one (13alpha,14beta,17alpha,20S,21R,23R,24R)-

Role

alias

Source

itcmdb_public

Preferred

Name

24,25-Epoxyflindissone

Role

alias

Source

HERB_v2

Preferred

Name

24,25-Epoxyflindissone

Role

alias

Source

itcmdb_public

Preferred

Name

6553-27-1

Role

alias

Source

itcmdb_public

Preferred

Name

6553-27-1

Role

alias

Source

HERB_v2

Preferred

Name

Flindissone, 24,25-epoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Flindissone, 24,25-epoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Lanost-7-en-3-one, 21,23:24,25-diepoxy-21-hydroxy-, (13alpha,14beta,17alpha,20S,21R,23R,24R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Lanost-7-en-3-one, 21,23:24,25-diepoxy-21-hydroxy-, (13alpha,14beta,17alpha,20S,21R,23R,24R)-

Role

alias

Source

HERB_v2

Preferred

Name

NSC 302037

Role

alias

Source

HERB_v2

Preferred

Name

NSC302037

Role

alias

Source

itcmdb_public

Preferred

Name

18.驱虫药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

worm-expelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

苦楝皮Melia azedarach LSzechwan chinaberry bark17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one21,23:24,25-Diepoxy-21-hydroxylanost-7-en-3-one (13alpha,14beta,17alpha,20S,21R,23R,24R)-24,25-Epoxyflindissone6553-27-1Flindissone, 24,25-epoxy-Lanost-7-en-3-one, 21,23:24,25-diepoxy-21-hydroxy-, (13alpha,14beta,17alpha,20S,21R,23R,24R)-NSC 302037NSC30203718.驱虫药(9-9)worm-expelling medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034673

Npass

NPC84713

Tcmid

13662

Tcmsp

MOL002047MOL006401MOL010661

Sym Map

SMIT04360

Tcm Id

2776

Pub Chem

154730898155604524457579399981

Tcmbank

TCMBANKIN038727

Etcm Ingredient

Melianone

Itcmdb Generated

ITX-INGREDIENT-BCAB4E96AC43

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3

Mol Wt

470.6940000000002

Smiles

C([H])([H])([H])C1(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H] )[C@]([H])(O[H])O[C@@]([H])([C@@]5([H])OC5(C([H])([H])[H])C([H])([H])[H])C4([H])[H])C3=C([H])C6([H])[H])[C@]16[H]

37 Flag

C Count

Mol Log P

6.061600000000007

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

ZWXPNDUTGNVQEU-UHFFFAOYSA-N

Ob Score

40.73340.7333379140.733338

Suppress

Tcm Name

苦楝皮

Tcm Name2

Melia azedarach L

Mol2 Path

/TCM_database/18.驱虫药(9-9)/苦楝皮/Melia azedarach L/3D/melianone.mol2

Num Hdonors

Tcm Name En

Szechwan chinaberry bark

Level1 Name

18.驱虫药(9-9)

Num H Donors

Drug Likeness

0.393

Num Hacceptors

Level1 Name En

worm-expelling medicinal

Isomeric Smiles

CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C

Molecule Weight

456.73

Num H Acceptors

Canonical Smiles

CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C

Herb Alias Names

6553-27-124,25-EpoxyflindissoneFlindissone, 24,25-epoxy-17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-oneNSC 30203721,23:24,25-Diepoxy-21-hydroxylanost-7-en-3-one (13alpha,14beta,17alpha,20S,21R,23R,24R)-Lanost-7-en-3-one, 21,23:24,25-diepoxy-21-hydroxy-, (13alpha,14beta,17alpha,20S,21R,23R,24R)-17-(5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-3-oneNSC302037

Molecular Weight

470.340

Molecular Volume

356

Molecular Weight

471

Molecular Formula

C30H46O4

Molecular Formula

C30H46O4

Molecular Formula

C30H46O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.690

Quantitative Estimate Of Drug Likeness（Qed）

0.393