IngredientID 21006

Hancolupenol

C30H50O

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21006
Core Entity Id: 26534
Source Entity Count: 1
Preferred Name: Hancolupenol
Name En
Pubchem Id: 195723
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])(C([H])([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([H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula: C30H50O
Molecular Weight: 426.7290
Inchikey: CKZZSGVKALKKLD-LGVZCQMJSA-N
Inchi: InChI=1S/C30H50O/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/h12,19-20,22-25,31H,9-11,13-18H2,1-8H3/t20-,22+,23-,24-,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(CC[C@@H](C5(C)C)O)C)C)C
Cas Id
Ob Score
Mol Logp: 8.0248
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 1
Drug Likeness: 0.4210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Hancolupenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hancolupenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hancolupenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hancolupenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hancolupenol lia

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hancolupenol lia

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hancolupenol lia

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hancolupenol lia

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

华北白前

Role

TCM_name

Source

TCMBank

Preferred

Name

HUA BEI BAI QIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hancock SwaI Iowwort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Hancock Swallowwort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysen-9-ol

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

132746-03-3

Role

alias

Source

HERB_v2

Preferred

Name

132746-03-3

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040751995

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040751995

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50927793

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50927793

Role

alias

Source

HERB_v2

Preferred

Name

Hancolupenol

Role

alias

Source

itcmdb_public

Preferred

Name

Hancolupenol

Role

alias

Source

HERB_v2

Preferred

Name

hancolupenol lia

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Hancolupenol lia华北白前HUA BEI BAI QIANHancock SwaI IowwortHancock Swallowwort(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-1-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysen-9-ol(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol132746-03-326-Norlup-9(11)-en-3-ol, 13-methyl-, (3beta,17alpha)-3a,5a,8,8,11a,13a-Hexamethyl-1-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-olAKOS040751995D:C-Friedolup-9(11)-en-3-ol, (3beta,8beta,13beta,14alpha,17alpha)-DTXSID50927793

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028774HBIN028775

Tcmid

310609213

Pub Chem

195723

Tcmbank

TCMBANKIN002382TCMBANKIN043848TCMBANKIN059215

Etcm Ingredient

HancolupenolHancolupenol lia

Itcmdb Generated

ITX-INGREDIENT-463A3371E29FITX-INGREDIENT-88BB62F40C8FITX-INGREDIENT-96C58A135D7F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H50O/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/h12,19-20,22-25,31H,9-11,13-18H2,1-8H3/t20-,22+,23-,24-,25-,27-,28+,29-,30+/m0/s1

Mol Wt

426.7290000000002

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])(C([H])([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([H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]CC(C)C1CCC2(C1C3(CC=C4C(C3(CC2)C)CCC5C4(CCC(C5(C)C)O)C)C)C

Mol Log P

8.02480000000001

In Ch Ikey

CKZZSGVKALKKLD-LGVZCQMJSA-N

Tcm Name

华北白前

Tcm Name2

HUA BEI BAI QIANHUA BEI BAI QIAN

Mol2 Path

/TCM_database/2003_3d_all/3712.mol2/TCM_database/2007_3d_all/09214.mol2

Reference

198

Num Hdonors

Tcm Name En

Hancock SwaI Iowwort Hancock Swallowwort

Drug Likeness

0.421

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(CC[C@@H](C5(C)C)O)C)C)C

Canonical Smiles

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

Herb Alias Names

132746-03-3(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-1-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-olD:C-Friedolup-9(11)-en-3-ol, (3beta,8beta,13beta,14alpha,17alpha)-(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysen-9-olDTXSID50927793AKOS04075199526-Norlup-9(11)-en-3-ol, 13-methyl-, (3beta,17alpha)-3a,5a,8,8,11a,13a-Hexamethyl-1-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol

Molecular Weight

426.390

Molecular Weight

426.7 g/mol

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.9060.927

Quantitative Estimate Of Drug Likeness（Qed）

0.421