IngredientID 33255

Shionone

C30H50O

Relationship Network

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Herb: 4Ingredient: 1Target: 3Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33255
Core Entity Id: 40156
Source Entity Count: 1
Preferred Name: Shionone
Name En
Pubchem Id: 12315507
Smiles Canonical: CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)C)C)C)C
Molecular Formula: C30H50O
Molecular Weight: 426.7290
Inchikey: HXPXUNQUXCHJLL-LZQQOHPBSA-N
Inchi: InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1
Isomeric Smiles: C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C
Cas Id: 10376-48-4
Ob Score: 38.8848
Mol Logp: 8.7672
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 3
Drug Likeness: 0.4120
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Shionone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Shionone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Shionone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Shionone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

shionone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one

Role

alias

Source

TCMBank

Preferred

Name

(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

10376-48-4

Role

alias

Source

itcmdb_public

Preferred

Name

10376-48-4

Role

alias

Source

HERB_v2

Preferred

Name

10376-48-4

Role

alias

Source

TCMBank

Preferred

Name

2(1H)-Chrysenone,hexadecahydro-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methyl-3-penten-1-yl)-,(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-

Role

alias

Source

TCMBank

Preferred

Name

376S484

Role

alias

Source

TCMBank

Preferred

Name

AK608266

Role

alias

Source

TCMBank

Preferred

Name

AKOS030573546

Role

alias

Source

TCMBank

Preferred

Name

Ambap10376-48-4

Role

alias

Source

TCMBank

Preferred

Name

BT0AMD31UB

Role

alias

Source

TCMBank

Preferred

Name

BT0AMD31UB

Role

alias

Source

itcmdb_public

Preferred

Name

BT0AMD31UB

Role

alias

Source

HERB_v2

Preferred

Name

C17966

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:63459

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:63459

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:63459

Role

alias

Source

TCMBank

Preferred

Name

D:A-Friedo-18,19-secolup-19-en-3-one

Role

alias

Source

TCMBank

Preferred

Name

D:A-Friedo-18,19-secolup-19-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

D:A-Friedo-18,19-secolup-19-en-3-one

Role

alias

Source

HERB_v2

Preferred

Name

FT-0697220

Role

alias

Source

TCMBank

Preferred

Name

MolPort-020-005-764

Role

alias

Source

TCMBank

Preferred

Name

N2225

Role

alias

Source

TCMBank

Preferred

Name

SHIONONE [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

SHIONONE [MI]

Role

alias

Source

HERB_v2

Preferred

Name

Shionon

Role

alias

Source

HERB_v2

Preferred

Name

Shionon

Role

alias

Source

itcmdb_public

Preferred

Name

Shionon

Role

alias

Source

TCMBank

Preferred

Name

Shionone

Role

alias

Source

TCMBank

Preferred

Name

UNII-BT0AMD31UB

Role

alias

Source

TCMBank

Preferred

Name

UNII-BT0AMD31UB

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-BT0AMD31UB

Role

alias

Source

HERB_v2

Preferred

Name

ZINC6037228

Role

alias

Source

TCMBank

Preferred

Name

紫菀

Role

TCM_name

Source

TCMBank

Preferred

Name

ZI WAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tatarion Aster

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one10376-48-42(1H)-Chrysenone,hexadecahydro-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methyl-3-penten-1-yl)-,(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-376S484AK608266AKOS030573546Ambap10376-48-4BT0AMD31UBC17966CHEBI:63459D:A-Friedo-18,19-secolup-19-en-3-oneFT-0697220MolPort-020-005-764N2225SHIONONE [MI]ShiononUNII-BT0AMD31UBZINC6037228紫菀ZI WANTatarion Aster

Cross References

Trusted external identifiers retained for this final record.

Cas

10376-48-4

Herb

HBIN043919

Npass

NPC142187

Tcmid

19815

Tcmsp

MOL010473

Sym Map

SMIT00777

Tcm Id

23897

Pub Chem

12315507

Tcmbank

TCMBANKIN010674TCMBANKIN052056

Etcm Ingredient

Shionone

Itcmdb Generated

ITX-INGREDIENT-1ADC7B2BFD30ITX-INGREDIENT-8E600EB71425

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1

Mol Wt

426.7290000000003

Cas Id

10376-48-4

Smiles

CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)C)C)C)C

Mol Log P

8.767200000000004

Version

v1,v2

In Ch Ikey

HXPXUNQUXCHJLL-LZQQOHPBSA-N

Ob Score

38.8848116838.88481238.885

Suppress

Tcm Name

紫菀

Tcm Name2

ZI WAN

Mol2 Path

/TCM_database/2003_3d_all/7698.mol2

Reference

6, 5508

Num Hdonors

Tcm Name En

Tatarion Aster

Drug Likeness

0.412

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

426.8

Canonical Smiles

CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)C)C)C)C

Herb Alias Names

10376-48-4ShiononD:A-Friedo-18,19-secolup-19-en-3-oneUNII-BT0AMD31UBBT0AMD31UBSHIONONE [MI](1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-oneCHEBI:63459(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one

Molecular Weight

426.390

Molecular Weight

426.72

Molecule Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.325

Quantitative Estimate Of Drug Likeness（Qed）

0.412