IngredientID 21004

Hancokinol

C30H50O

Relationship Network

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Herb: 4Ingredient: 1Links: 4

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21004
Core Entity Id: 26531
Source Entity Count: 1
Preferred Name: Hancokinol
Name En
Pubchem Id: 101596614
Smiles Canonical: CC(C)C1CCC2(C1C3(CCC4(C5CCC(C(C5=CCC4C3(CC2)C)(C)C)O)C)C)C
Molecular Formula: C30H50O
Molecular Weight: 426.7290
Inchikey: UVFOSIJDDUBTBX-NPUOQVLBSA-N
Inchi: InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/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[C@]4([C@@H]5CC[C@@H](C(C5=CC[C@H]4[C@@]3(CC2)C)(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

Hancockinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hancockinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hancockinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hancokinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hancokinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hancokinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hancokinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

hancockinol

Role

preferred

Source

TCMBank

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 Swallowwort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-1-isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-1-isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

Role

alias

Source

itcmdb_public

Preferred

Name

132294-77-0

Role

alias

Source

HERB_v2

Preferred

Name

132294-77-0

Role

alias

Source

itcmdb_public

Preferred

Name

3a,5a,8,8,11b,13a-Hexamethyl-1-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3a,5a,8,8,11b,13a-Hexamethyl-1-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040763069

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040763069

Role

alias

Source

itcmdb_public

Preferred

Name

D:B-Friedolup-5-en-3-ol, (3beta,8beta,13beta,14alpha,17alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

D:B-Friedolup-5-en-3-ol, (3beta,8beta,13beta,14alpha,17alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10927618

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10927618

Role

alias

Source

itcmdb_public

Preferred

Name

Hancockinol

Role

alias

Source

itcmdb_public

Preferred

Name

Hancockinol

Role

alias

Source

HERB_v2

Preferred

Name

hancokinol

Role

alias

Source

HERB_v2

Preferred

Name

hancokinol

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Hancockinol华北白前HUA BEI BAI QIANHancock Swallowwort(1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-1-isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol(1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol132294-77-03a,5a,8,8,11b,13a-Hexamethyl-1-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-olAKOS040763069D:B-Friedolup-5-en-3-ol, (3beta,8beta,13beta,14alpha,17alpha)-DTXSID10927618

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028771HBIN028773

Npass

NPC51706

Tcmid

310589212

Pub Chem

101596614195707

Tcmbank

TCMBANKIN041561TCMBANKIN050209

Etcm Ingredient

HancockinolHancokinol

Itcmdb Generated

ITX-INGREDIENT-9443767A5014ITX-INGREDIENT-94A895C9A956

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23+,24-,25-,27-,28-,29-,30+/m0/s1

Mol Wt

426.7290000000003

Smiles

CC(C)C1CCC2(C1C3(CCC4(C5CCC(C(C5=CCC4C3(CC2)C)(C)C)O)C)C)C

Mol Log P

8.02480000000001

In Ch Ikey

UVFOSIJDDUBTBX-NPUOQVLBSA-N

Tcm Name

华北白前

Tcm Name2

HUA BEI BAI QIAN

Mol2 Path

/TCM_database/2003_3d_all/3709.mol2/TCM_database/2007_3d_all/09213.mol2

Reference

510510, 198, 1521

Num Hdonors

Tcm Name En

Hancock Swallowwort

Drug Likeness

0.421

Num Hacceptors

Isomeric Smiles

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

Canonical Smiles

CC(C)C1CCC2(C1C3(CCC4(C5CCC(C(C5=CCC4C3(CC2)C)(C)C)O)C)C)C

Herb Alias Names

132294-77-0hancokinol(1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol(1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-1-isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-olD:B-Friedolup-5-en-3-ol, (3beta,8beta,13beta,14alpha,17alpha)-DTXSID10927618AKOS0407630693a,5a,8,8,11b,13a-Hexamethyl-1-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,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)

0.6480.938

Quantitative Estimate Of Drug Likeness（Qed）

0.421