IngredientID 34410

Tagitinin c

C19H24O6

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Herb: 1Ingredient: 1Reference: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34410
Core Entity Id: 41444
Source Entity Count: 1
Preferred Name: Tagitinin c
Name En
Pubchem Id: 11256548
Smiles Canonical: CC1=CC2C(C(CC(C=CC1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Molecular Formula: C19H24O6
Molecular Weight: 348.3950
Inchikey: DUQSSEQKLJQACA-XVBXXOAXSA-N
Inchi: InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6-,11-8-/t14-,15-,16+,19+/m1/s1
Isomeric Smiles: C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@](/C=C\C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Cas Id
Ob Score
Mol Logp: 1.8783
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.6050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Tagitinin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tagitinin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tagitinin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

tagitinin c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(4R,6R,7E,10Z)-2,3,3abeta,4,5,6,9,11aalpha-Octahydro-3-methylene-6-hydroxy-2,9-dioxo-4-(2-methylpropanoyloxy)-6,10-dimethylcyclodeca[b]furan

Role

alias

Source

HERB_v2

Preferred

Name

(4R,6R,7E,10Z)-2,3,3abeta,4,5,6,9,11aalpha-Octahydro-3-methylene-6-hydroxy-2,9-dioxo-4-(2-methylpropanoyloxy)-6,10-dimethylcyclodeca[b]furan

Role

alias

Source

itcmdb_public

Preferred

Name

59979-56-5

Role

alias

Source

itcmdb_public

Preferred

Name

59979-56-5

Role

alias

Source

HERB_v2

Preferred

Name

CS-0928524

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0928524

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12535

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12535

Role

alias

Source

itcmdb_public

Preferred

Name

Propanoic acid, 2-methyl-, 2,3,3a,4,5,6,9,11a-octahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,9-dioxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,7E,10Z,11aR*))-

Role

alias

Source

itcmdb_public

Preferred

Name

Propanoic acid, 2-methyl-, 2,3,3a,4,5,6,9,11a-octahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,9-dioxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,7E,10Z,11aR*))-

Role

alias

Source

HERB_v2

Preferred

Name

Tagitinim C

Role

alias

Source

HERB_v2

Preferred

Name

Tagitinim C

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aR,4R,6R,7Z,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4R,6R,7Z,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

Role

alias

Source

itcmdb_public

Preferred

Name

Anticancer Sesquiterpene PMV70P691-136

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Anticancersesquiterpene pmv70p691-136

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

肿柄菊

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHONG BIN JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yucatan Tithonia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(4R,6R,7E,10Z)-2,3,3abeta,4,5,6,9,11aalpha-Octahydro-3-methylene-6-hydroxy-2,9-dioxo-4-(2-methylpropanoyloxy)-6,10-dimethylcyclodeca[b]furan59979-56-5CS-0928524HY-N12535Propanoic acid, 2-methyl-, 2,3,3a,4,5,6,9,11a-octahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,9-dioxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,7E,10Z,11aR*))-Tagitinim C[(3aR,4R,6R,7Z,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoateAnticancer Sesquiterpene PMV70P691-136Anticancersesquiterpene pmv70p691-136肿柄菊ZHONG BIN JUYucatan Tithonia

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN045383HBIN016356

Npass

NPC144133

Tcmid

205941440

Pub Chem

11256548645388449799780

Tcmbank

TCMBANKIN048416TCMBANKIN012453TCMBANKIN059958

Etcm Ingredient

Tagitinin CAnticancer Sesquiterpene PMV70P691-136

Itcmdb Generated

ITX-INGREDIENT-96323B9402A0ITX-INGREDIENT-19CA835FB665ITX-INGREDIENT-627A4C2DAED7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6-,11-8-/t14-,15-,16+,19+/m1/s1

Mol Wt

348.3950000000002

Smiles

CC1=CC2C(C(CC(C=CC1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2

Mol Log P

1.8783

In Ch Ikey

DUQSSEQKLJQACA-XVBXXOAXSA-N

Tcm Name

肿柄菊

Tcm Name2

ZHONG BIN JU

Mol2 Path

/TCM_database/2007_3d_all/20610.mol2

Reference

4622

Num Hdonors

Tcm Name En

Yucatan Tithonia

Drug Likeness

0.605

Num Hacceptors

Isomeric Smiles

C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@](/C=C\C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2

Canonical Smiles

CC1=CC2C(C(CC(C=CC1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2

Herb Alias Names

Tagitinim C59979-56-5Propanoic acid, 2-methyl-, 2,3,3a,4,5,6,9,11a-octahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,9-dioxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,7E,10Z,11aR*))-[(3aR,4R,6R,7Z,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate(4R,6R,7E,10Z)-2,3,3abeta,4,5,6,9,11aalpha-Octahydro-3-methylene-6-hydroxy-2,9-dioxo-4-(2-methylpropanoyloxy)-6,10-dimethylcyclodeca[b]furanHY-N12535CS-0928524

Molecular Weight

350.170

Molecular Weight

348.4 g/mol

Molecular Formula

C19H26O6

Molecular Formula

C19H24O6

Molecular Formula

C19H24O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.470

Quantitative Estimate Of Drug Likeness（Qed）

0.354