IngredientID 21009

Hancolupenone

C30H48O

Relationship Network

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

Click a node to open it in a new tab

Herb: 1Ingredient: 1Links: 1

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21009
Core Entity Id: 26537
Source Entity Count: 1
Preferred Name: Hancolupenone
Name En
Pubchem Id: 195724
Smiles Canonical: CC(C)C1CCC2(C1C3(CC=C4C(C3(CC2)C)CCC5C4(CCC(=O)C5(C)C)C)C)C
Molecular Formula: C30H48O
Molecular Weight: 424.7130
Inchikey: VTRXZBXHHPHXRX-YFDCDDMRSA-N
Inchi: InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(20)27/h12,19-20,22-23,25H,9-11,13-18H2,1-8H3/t20-,22+,23-,25-,27-,28+,29-,30+/m0/s1
Isomeric Smiles: CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC=C4[C@H]([C@@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
Cas Id
Ob Score
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

Hancolupenone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hancolupenone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

hancolupenone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S,3aS,5aS,5bS,7aR,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3aS,5aS,5bS,7aR,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

(1s,3as,5as,5bs,7ar,11as,13ar,13bs)-1-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9h-cyclopenta[a]chrysen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1s,3as,5as,5bs,7ar,11as,13ar,13bs)-1-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9h-cyclopenta[a]chrysen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

132746-04-4

Role

alias

Source

HERB_v2

Preferred

Name

132746-04-4

Role

alias

Source

itcmdb_public

Preferred

Name

26-Norlup-9(11)-en-3-one, 13-methyl-, (17alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

26-Norlup-9(11)-en-3-one, 13-methyl-, (17alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

3a,5a,8,8,11a,13a-Hexamethyl-1-(propan-2-yl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

3a,5a,8,8,11a,13a-Hexamethyl-1-(propan-2-yl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040763073

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763073

Role

alias

Source

HERB_v2

Preferred

Name

D:C-Friedolup-9(11)-en-3-one, (8beta,13beta,14alpha,17alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

D:C-Friedolup-9(11)-en-3-one, (8beta,13beta,14alpha,17alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10927794

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10927794

Role

alias

Source

itcmdb_public

Preferred

Name

VTRXZBXHHPHXRX-YFDCDDMRSA-

Role

alias

Source

HERB_v2

Preferred

Name

VTRXZBXHHPHXRX-YFDCDDMRSA-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(1S,3aS,5aS,5bS,7aR,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one(1s,3as,5as,5bs,7ar,11as,13ar,13bs)-1-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9h-cyclopenta[a]chrysen-9-one132746-04-426-Norlup-9(11)-en-3-one, 13-methyl-, (17alpha)-3a,5a,8,8,11a,13a-Hexamethyl-1-(propan-2-yl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-oneAKOS040763073D:C-Friedolup-9(11)-en-3-one, (8beta,13beta,14alpha,17alpha)-DTXSID10927794VTRXZBXHHPHXRX-YFDCDDMRSA-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028778

Tcmid

9215

Pub Chem

195724

Tcmbank

TCMBANKIN044184

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(20)27/h12,19-20,22-23,25H,9-11,13-18H2,1-8H3/t20-,22+,23-,25-,27-,28+,29-,30+/m0/s1

Mol Wt

424.7130000000002

Smiles

CC(C)C1CCC2(C1C3(CC=C4C(C3(CC2)C)CCC5C4(CCC(=O)C5(C)C)C)C)C

Mol Log P

8.233000000000008

In Ch Ikey

VTRXZBXHHPHXRX-YFDCDDMRSA-N

Mol2 Path

/TCM_database/2007_3d_all/09216.mol2

Reference

198

Num Hdonors

Drug Likeness

0.387

Num Hacceptors

Isomeric Smiles

CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC=C4[C@H]([C@@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C

Canonical Smiles

CC(C)C1CCC2(C1C3(CC=C4C(C3(CC2)C)CCC5C4(CCC(=O)C5(C)C)C)C)C

Herb Alias Names

132746-04-426-Norlup-9(11)-en-3-one, 13-methyl-, (17alpha)-(1s,3as,5as,5bs,7ar,11as,13ar,13bs)-1-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9h-cyclopenta[a]chrysen-9-one(1S,3aS,5aS,5bS,7aR,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-oneVTRXZBXHHPHXRX-YFDCDDMRSA-DTXSID10927794AKOS040763073D:C-Friedolup-9(11)-en-3-one, (8beta,13beta,14alpha,17alpha)-3a,5a,8,8,11a,13a-Hexamethyl-1-(propan-2-yl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-one

Molecular Weight

424.7 g/mol

Molecular Formula

C30H48O

Molecular Formula

C30H48O

Num Rotatable Bonds