IngredientID 11979

S-fukinolide

C21H28O6S

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11979
Core Entity Id: 16482
Source Entity Count: 1
Preferred Name: S-fukinolide
Name En
Pubchem Id: 12299953
Smiles Canonical: [C@@]12(C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(C([H])([H])[H])=O)[C@]3(C(=C([H])[H])C([H])([H])OC3=O)C1([H])[H])[C@@]([H])(OC(=O)\C([H])=C(/SC([H])([H])[H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])( [H])[H]
Molecular Formula: C21H28O6S
Molecular Weight: 408.5160
Inchikey: LWHLMCCRIWZBQO-CMDGGOBGSA-N
Inchi: InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8+
Isomeric Smiles: CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C/SC
Cas Id
Ob Score
Mol Logp: 3.2621
Num H Donors: 0
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.3060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Bakkenolide D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bakkenolide D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bakkenolide d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bakkenolide d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

S-Fukinolide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

S-Fukinolide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

S-fukinolide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

S-fukinolide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

台湾蜂斗菜

Role

TCM_name

Source

TCMBank

Preferred

Name

蜂斗菜

Role

TCM_name

Source

TCMBank

Preferred

Name

FENG DOU CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

TAI WAN FENG DOU CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Butterbur

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Taiwan Butterbur*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Bakkenolide D

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Bakkenolide D

Role

alias

Source

itcmdb_public

Preferred

Name

(3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulanylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

(3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulanylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

(3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulfanylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

(3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulfanylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

18456-03-6

Role

alias

Source

HERB_v2

Preferred

Name

18456-03-6

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761400

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761400

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:168811

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:168811

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0113198

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0113198

Role

alias

Source

HERB_v2

Preferred

Name

DA-57820

Role

alias

Source

HERB_v2

Preferred

Name

DA-57820

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001316458

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001316458

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7124

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7124

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7293

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7293

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3R,3Ar,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,3Ar,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Bakkenolide D台湾蜂斗菜蜂斗菜FENG DOU CAITAI WAN FENG DOU CAIJapanese ButterburTaiwan Butterbur*(-)-Bakkenolide D(3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulanylprop-2-enoate(3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulfanylprop-2-enoate18456-03-6AKOS040761400CHEBI:168811CS-0113198DA-57820DTXSID001316458FS-7124HY-N7293[(2R,3R,3Ar,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017535HBIN043859

Npass

NPC81198

Tcmid

21207987

Pub Chem

1229995312299954137705098

Tcmbank

TCMBANKIN041773TCMBANKIN049552

Etcm Ingredient

Bakkenolide DS-Fukinolide

Itcmdb Generated

ITX-INGREDIENT-C705012EAC87ITX-INGREDIENT-DB5A89EB2FB1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8+InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8-/t12-,15-,17+,18+,20+,21+/m0/s1

Mol Wt

408.5160000000001

Smiles

[C@@]12(C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(C([H])([H])[H])=O)[C@]3(C(=C([H])[H])C([H])([H])OC3=O)C1([H])[H])[C@@]([H])(OC(=O)\C([H])=C(/SC([H])([H])[H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])( [H])[H]

Mol Log P

3.262100000000002

In Ch Ikey

LWHLMCCRIWZBQO-CMDGGOBGSA-NLWHLMCCRIWZBQO-PDSBHGERSA-N

Tcm Name

台湾蜂斗菜蜂斗菜

Tcm Name2

FENG DOU CAITAI WAN FENG DOU CAI

Mol2 Path

/TCM_database/2003_3d_all/3156.mol2/TCM_database/2007_3d_all/02120.mol2

Reference

23776

Num Hdonors

Tcm Name En

Japanese ButterburTaiwan Butterbur*

Drug Likeness

0.306

Num Hacceptors

Isomeric Smiles

CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C/SCC[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C\SC

Canonical Smiles

CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)C=CSC

Herb Alias Names

18456-03-6(-)-Bakkenolide DDTXSID001316458[(2R,3R,3Ar,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoateHY-N7293AKOS040761400FS-7124CS-0113198

Molecular Weight

408.160

Molecular Weight

408.5 g/mol

Molecular Formula

C21H28O6S

Molecular Formula

C21H28O6S

Molecular Formula

C21H28O6S

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0770.699

Quantitative Estimate Of Drug Likeness（Qed）

0.306