IngredientID 25033

Lupeone

C30H48O

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 11Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25033
Core Entity Id: 31019
Source Entity Count: 1
Preferred Name: Lupeone
Name En
Pubchem Id: 101756733
Smiles Canonical: C1([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C( [H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C(=O)C1([H])[H]
Molecular Formula: C30H48O
Molecular Weight: 424.7130
Inchikey: GRBHNQFQFHLCHO-BHMAJAPKSA-N
Inchi: InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
Isomeric Smiles: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C
Cas Id
Ob Score: 11.6568
Mol Logp: 8.2330
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 1
Drug Likeness: 0.3870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Lupeone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Lupenone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lupenone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lupenone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lupenone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lupeone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lupeone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lupeone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

lupenone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

lupeone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

lupeone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

梧桐白皮

Role

TCM_name

Source

TCMBank

Preferred

Name

WU TONG BAI PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Phoenix Tree Bast

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,3aR,4S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta[a]chrysen-9-one

Role

alias

Source

TCMBank

Preferred

Name

(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

1617-70-5

Role

alias

Source

TCMBank

Preferred

Name

1617-70-5

Role

alias

Source

itcmdb_public

Preferred

Name

1617-70-5

Role

alias

Source

HERB_v2

Preferred

Name

AIDS-082905

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:67823

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:67823

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL486393

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL486393

Role

alias

Source

itcmdb_public

Preferred

Name

LUPENONE

Role

alias

Source

HERB_v2

Preferred

Name

LUPENONE

Role

alias

Source

itcmdb_public

Preferred

Name

Lup-20(29)-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

Lup-20(29)-en-3-one

Role

alias

Source

HERB_v2

Preferred

Name

Lup-20(29)-en-3-one (8CI)(9CI)

Role

alias

Source

TCMBank

Preferred

Name

Lup-20(30)-en-3-one

Role

alias

Source

HERB_v2

Preferred

Name

Lup-20(30)-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

Lupen-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

Lupen-3-one

Role

alias

Source

HERB_v2

Preferred

Name

NSC 281807

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 281807

Role

alias

Source

HERB_v2

Preferred

Name

NSC 281807

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL1483620

Role

alias

Source

TCMBank

Preferred

Name

ZINC04081760

Role

alias

Source

TCMBank

Preferred

Name

lupenone

Role

alias

Source

TCMBank

Preferred

Name

lupeone

Role

alias

Source

itcmdb_public

Preferred

Name

lupeone

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Lupenone梧桐白皮WU TONG BAI PIPhoenix Tree Bast(1R,3aR,4S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta[a]chrysen-9-one(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one1617-70-5AIDS-082905CHEBI:67823CHEMBL486393Lup-20(29)-en-3-oneLup-20(29)-en-3-one (8CI)(9CI)Lup-20(30)-en-3-oneLupen-3-oneNSC 281807SCHEMBL1483620ZINC04081760

Cross References

Trusted external identifiers retained for this final record.

Cas

1617-70-5

Herb

HBIN033749HBIN033757

Npass

NPC43300

Tcmid

13090

Tcmsp

MOL000441MOL001079

Sym Map

SMIT01493SMIT03043SMIT03557

Tcm Id

1082110822108231082413222132231322413225132261322720315203162866

Pub Chem

1017567331230511392158

Tcmbank

TCMBANKIN009190TCMBANKIN021117TCMBANKIN056396

Etcm Ingredient

Lupenonelupeone

Itcmdb Generated

ITX-INGREDIENT-020B0B0AFA72ITX-INGREDIENT-3FA06A0A7FF4ITX-INGREDIENT-F1A4F18AC651

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1

Mol Wt

424.7130000000003

Smiles

C1([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C( [H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C(=O)C1([H])[H]CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C

Mol Log P

8.233000000000008

Version

v1,v2

In Ch Ikey

GRBHNQFQFHLCHO-BHMAJAPKSA-N

Ob Score

11.656817586.9945376.9945374536.995

Suppress

Tcm Name

梧桐白皮

Tcm Name2

WU TONG BAI PI

Mol2 Path

/TCM_database/2003_3d_all/5003.mol2

Reference

Num Hdonors

Tcm Name En

Phoenix Tree Bast

Drug Likeness

0.387

Num Hacceptors

Isomeric Smiles

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C

Molecule Weight

422.81424.78

Canonical Smiles

CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C

Herb Alias Names

1617-70-5Lup-20(29)-en-3-onelupeoneNSC 281807CHEMBL486393(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-oneCHEBI:67823Lup-20(30)-en-3-oneLupen-3-one

Molecular Weight

422.390424.370

Molecular Weight

424.7 g/mol

Molecule Formula

C30H48O

Molecular Formula

C30H48OC31H50

Molecular Formula

C30H48O

Molecular Formula

C30H48O

Num Rotatable Bonds

Link Ingredient Id

1493.0

Fda Maximum Daily Dose (Fdamdd)

0.7270.739

Quantitative Estimate Of Drug Likeness（Qed）

0.3690.387