IngredientID 23412

Schisanlactone e

C30H44O4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 4Ingredient: 1Target: 1Links: 5

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23412
Core Entity Id: 29206
Source Entity Count: 1
Preferred Name: Schisanlactone e
Name En
Pubchem Id: 14844611
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])=C(C([H])([H])[H])C(=O)O2)C([H])([H])C3([H])[H])[C@]3(C([H])([H])[H])[C@]4([H])[C@]15[C@](C5 ([H])[H])(C([H])([H])C([H])([H])C(=O)O[H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H]
Molecular Formula: C30H44O4
Molecular Weight: 468.6780
Inchikey: RRSQKAFYPICCAZ-PTWMZBRVSA-N
Inchi: InChI=1S/C30H44O4/c1-18(2)21-8-10-24-28(6)13-11-22(20(4)23-9-7-19(3)26(33)34-23)27(28,5)15-16-30(24)17-29(21,30)14-12-25(31)32/h7,20-24H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23+,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]3CC[C@H]([C@]4(C5)CCC(=O)O)C(=C)C)C)C
Cas Id: 136040-43-2
Ob Score: 40.8348
Mol Logp: 6.9443
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 6
Drug Likeness: 0.3390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Kadsulactone acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kadsulactone acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kadsulactone acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Kadsulactone acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Schisanlactone E

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Schisanlactone E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Schisanlactone e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Schisanlactone e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

schisanlactone E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

长梗南五味子

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG GENG NAN WU WEI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Longpeduncle Kadsura

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,3AR,4aS,6aR,7R,9aS,9bS)-7-[(1S)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]decahydro-6a,9a-dimethyl-3-(1-methylethenyl)-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3S,3AR,4aS,6aR,7R,9aS,9bS)-7-[(1S)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]decahydro-6a,9a-dimethyl-3-(1-methylethenyl)-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

136040-43-2

Role

alias

Source

HERB_v2

Preferred

Name

136040-43-2

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(1S,4R,5R,8S,9S,12S,13R)-4,8-Dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(1S,4R,5R,8S,9S,12S,13R)-4,8-Dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760694

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760694

Role

alias

Source

HERB_v2

Preferred

Name

CS-0182025

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0182025

Role

alias

Source

HERB_v2

Preferred

Name

DA-54584

Role

alias

Source

HERB_v2

Preferred

Name

DA-54584

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7027

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7027

Role

alias

Source

HERB_v2

Preferred

Name

HY-N9505

Role

alias

Source

HERB_v2

Preferred

Name

HY-N9505

Role

alias

Source

itcmdb_public

Preferred

Name

Kadsulactone acid

Role

alias

Source

itcmdb_public

Preferred

Name

Kadsulactone acid

Role

alias

Source

HERB_v2

Preferred

Name

Schisanlactone E

Role

alias

Source

HERB_v2

Preferred

Name

Schisanlactone E

Role

alias

Source

itcmdb_public

Preferred

Name

schisanlactone e

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Kadsulactone acid长梗南五味子CHANG GENG NAN WU WEI ZILongpeduncle Kadsura(3S,3AR,4aS,6aR,7R,9aS,9bS)-7-[(1S)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]decahydro-6a,9a-dimethyl-3-(1-methylethenyl)-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid136040-43-23-[(1S,4R,5R,8S,9S,12S,13R)-4,8-Dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acidAKOS040760694CS-0182025DA-54584FS-7027HY-N9505

Cross References

Trusted external identifiers retained for this final record.

Cas

136040-43-2

Herb

HBIN031703HBIN043340

Npass

NPC252528

Tcmid

1199219468

Tcmsp

MOL009224

Sym Map

SMIT10384

Pub Chem

148446115321172

Tcmbank

TCMBANKIN002615TCMBANKIN053321TCMBANKIN053323TCMBANKIN059997

Etcm Ingredient

Kadsulactone acidschisanlactone E

Itcmdb Generated

ITX-INGREDIENT-41C3B34CA60AITX-INGREDIENT-48DE734A2902ITX-INGREDIENT-933305158877ITX-INGREDIENT-B653518CF13C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H44O4/c1-18(2)21-8-10-24-28(6)13-11-22(20(4)23-9-7-19(3)26(33)34-23)27(28,5)15-16-30(24)17-29(21,30)14-12-25(31)32/h7,20-24H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23+,24-,27+,28-,29+,30-/m0/s1

Mol Wt

468.6780000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])=C(C([H])([H])[H])C(=O)O2)C([H])([H])C3([H])[H])[C@]3(C([H])([H])[H])[C@]4([H])[C@]15[C@](C5 ([H])[H])(C([H])([H])C([H])([H])C(=O)O[H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H]CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC(C4(C5)CCC(=O)O)C(=C)C)C)C[C@@]12(C([H])([H])C([H])([H])C(O[H])=O)[C@](C1([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])([C@]3([H])C([H])([H])C([H])=C(C([H])([H])[H])C(=O)O3)C([H])([H])[H])C([H])([H]) C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])[H]

Mol Log P

6.944300000000008

Version

v1,v2

In Ch Ikey

RRSQKAFYPICCAZ-PTWMZBRVSA-N

Ob Score

40.83475940.834759340.835

Suppress

Tcm Name

长梗南五味子

Tcm Name2

CHANG GENG NAN WU WEI ZI

Mol2 Path

/TCM_database/2003_3d_all/4642.mol2/TCM_database/2003_3d_all/7576.mol2

Reference

1185, 2523389

Num Hdonors

Tcm Name En

Longpeduncle Kadsura

Drug Likeness

0.339

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]3CC[C@H]([C@]4(C5)CCC(=O)O)C(=C)C)C)C

Molecule Weight

468.74

Canonical Smiles

CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC(C4(C5)CCC(=O)O)C(=C)C)C)C

Herb Alias Names

Schisanlactone E136040-43-23-[(1S,4R,5R,8S,9S,12S,13R)-4,8-Dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid(3S,3AR,4aS,6aR,7R,9aS,9bS)-7-[(1S)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]decahydro-6a,9a-dimethyl-3-(1-methylethenyl)-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acidHY-N9505AKOS040760694FS-7027DA-54584CS-0182025

Molecular Weight

468.320

Molecular Weight

468.67

Molecular Formula

C30H44O4

Molecular Formula

C30H44O4

Molecular Formula

C30H44O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0760.400

Quantitative Estimate Of Drug Likeness（Qed）

0.344