IngredientID 23411

Kadsulactone a

C30H42O5

Relationship Network

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Herb: 3Ingredient: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23411
Core Entity Id: 29205
Source Entity Count: 1
Preferred Name: Kadsulactone a
Name En
Pubchem Id: 153922
Smiles Canonical: CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CC(C6C4(C5)C=CC(=O)OC6(C)C)O)C)C
Molecular Formula: C30H42O5
Molecular Weight: 482.6610
Inchikey: APOPUTYAPYVYFW-HLNDSBHSSA-N
Inchi: InChI=1S/C30H42O5/c1-17-7-8-21(34-25(17)33)18(2)19-9-11-28(6)22-15-20(31)24-26(3,4)35-23(32)10-12-30(24)16-29(22,30)14-13-27(19,28)5/h7,10,12,18-22,24,31H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,22-,24-,27+,28-,29-,30+/m0/s1
Isomeric Smiles: CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@H]([C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)O)C)C
Cas Id: 132296-71-0
Ob Score: 10.3540
Mol Logp: 5.3658
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.5360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Kadsulactone A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Kadsulactone A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kadsulactone A'

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Kadsulactone a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kadsulactone a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

异型南五味子

Role

TCM_name

Source

TCMBank

Preferred

Name

YI XING NAN WU WEI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Curious Kadsura

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,3S,9S,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-7-oxapentacyclo(10.7.0.01,3.03,9.013,17)nonadec-4-en-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3S,9S,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-7-oxapentacyclo(10.7.0.01,3.03,9.013,17)nonadec-4-en-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

132296-71-0

Role

alias

Source

HERB_v2

Preferred

Name

132296-71-0

Role

alias

Source

itcmdb_public

Preferred

Name

3H,6H-Cyclopenta(5,6)cyclopropa(1,8a)naphth(2,1-c)oxepin-3-one, 9-((1S)-1-((2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl)ethyl)-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-13-hydroxy-1,1,8a,11a-tetramethyl-, (5aS,6aS,8aR,9R,11aS,11bS,13R,13aS)-

Role

alias

Source

HERB_v2

Preferred

Name

3H,6H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-c]oxepin-3-one, 9-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-13-hydroxy-1,1,8a,11a-tetramethyl-, (5aS,6aS,8aR,9R,11aS,11bS,13R,13aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-3a,6,6,13a-tetramethyl-1-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H,11H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-3a,6,6,13a-tetramethyl-1-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H,11H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one

Role

alias

Source

HERB_v2

Preferred

Name

6-O-Deacetylschisanbilactone A

Role

alias

Source

itcmdb_public

Preferred

Name

6-O-Deacetylschisanbilactone A

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL455083

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL455083

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80927620

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80927620

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Kadsulactone A'异型南五味子YI XING NAN WU WEI ZICurious Kadsura(1S,3S,9S,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-7-oxapentacyclo(10.7.0.01,3.03,9.013,17)nonadec-4-en-6-one132296-71-03H,6H-Cyclopenta(5,6)cyclopropa(1,8a)naphth(2,1-c)oxepin-3-one, 9-((1S)-1-((2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl)ethyl)-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-13-hydroxy-1,1,8a,11a-tetramethyl-, (5aS,6aS,8aR,9R,11aS,11bS,13R,13aS)-3H,6H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-c]oxepin-3-one, 9-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-13-hydroxy-1,1,8a,11a-tetramethyl-, (5aS,6aS,8aR,9R,11aS,11bS,13R,13aS)-5-Hydroxy-3a,6,6,13a-tetramethyl-1-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H,11H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one6-O-Deacetylschisanbilactone ACHEMBL455083DTXSID80927620

Cross References

Trusted external identifiers retained for this final record.

Cas

132296-71-0

Herb

HBIN031701

Npass

NPC297617

Tcmid

1199011991

Tcmsp

MOL009209

Sym Map

SMIT10373

Pub Chem

153922

Tcmbank

TCMBANKIN034819TCMBANKIN059996

Etcm Ingredient

Kadsulactone A

Itcmdb Generated

ITX-INGREDIENT-D1751CB34C89ITX-INGREDIENT-E9AA78B5636B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H42O5/c1-17-7-8-21(34-25(17)33)18(2)19-9-11-28(6)22-15-20(31)24-26(3,4)35-23(32)10-12-30(24)16-29(22,30)14-13-27(19,28)5/h7,10,12,18-22,24,31H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,22-,24-,27+,28-,29-,30+/m0/s1

Mol Wt

482.6610000000002

Cas Id

132296-71-0

Smiles

CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CC(C6C4(C5)C=CC(=O)OC6(C)C)O)C)C

Mol Log P

5.365800000000006

Version

v1,v2

In Ch Ikey

APOPUTYAPYVYFW-HLNDSBHSSA-N

Ob Score

10.35410.35428227

Suppress

Tcm Name

异型南五味子

Tcm Name2

YI XING NAN WU WEI ZI

Mol2 Path

/TCM_database/2007_3d_all/11994.mol2

Reference

660

Num Hdonors

Tcm Name En

Curious Kadsura

Drug Likeness

0.536

Num Hacceptors

Isomeric Smiles

CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@H]([C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)O)C)C

Molecule Weight

482.72

Canonical Smiles

CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CC(C6C4(C5)C=CC(=O)OC6(C)C)O)C)C

Herb Alias Names

6-O-Deacetylschisanbilactone A132296-71-03H,6H-Cyclopenta(5,6)cyclopropa(1,8a)naphth(2,1-c)oxepin-3-one, 9-((1S)-1-((2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl)ethyl)-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-13-hydroxy-1,1,8a,11a-tetramethyl-, (5aS,6aS,8aR,9R,11aS,11bS,13R,13aS)-(1S,3S,9S,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-7-oxapentacyclo(10.7.0.01,3.03,9.013,17)nonadec-4-en-6-one(1S,3S,9S,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one3H,6H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-c]oxepin-3-one, 9-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-1,7,8,8a,9,10,11,11a,11b,12,13,13a-dodecahydro-13-hydroxy-1,1,8a,11a-tetramethyl-, (5aS,6aS,8aR,9R,11aS,11bS,13R,13aS)-CHEMBL455083DTXSID809276205-Hydroxy-3a,6,6,13a-tetramethyl-1-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H,11H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one

Molecular Weight

482.300

Molecular Weight

482.65

Molecular Formula

C30H42O5

Molecular Formula

C30H42O5

Molecular Formula

C30H42O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.943

Quantitative Estimate Of Drug Likeness（Qed）

0.536