IngredientID 21160

Helioscopinolide a

C20H28O3

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: 3Ingredient: 1Target: 11Links: 14

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21160
Core Entity Id: 26706
Source Entity Count: 1
Preferred Name: Helioscopinolide a
Name En
Pubchem Id: 10245246
Smiles Canonical: CC1=C2C=C3CCC4C(C(CCC4(C3CC2OC1=O)C)O)(C)C
Molecular Formula: C20H28O3
Molecular Weight: 316.4410
Inchikey: KZIADLALQLRZIQ-RXFYRGCNSA-N
Inchi: InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17-,20+/m1/s1
Isomeric Smiles: CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC[C@H](C4(C)C)O)C
Cas Id
Ob Score: 18.1580
Mol Logp: 3.7718
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.6920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Helioscopinolide A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Helioscopinolide A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Helioscopinolide A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Helioscopinolide A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Helioscopinolide a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Helioscopinolide a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

泽漆

Role

TCM_name

Source

TCMBank

Preferred

Name

ZE QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sun Euphorbia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho(2,1-f)(1)benzofuran-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f]benzofuran-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f]benzofuran-9-one

Role

alias

Source

HERB_v2

Preferred

Name

84744-64-9

Role

alias

Source

HERB_v2

Preferred

Name

84744-64-9

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL469645

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL469645

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID701316116

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701316116

Role

alias

Source

itcmdb_public

Preferred

Name

Phenanthro[3,2-b]furan-9(1H)-one, 2,3,4,4a,5,6,10a,11,11a,11b-decahydro-3-hydroxy-4,4,8,11b-tetramethyl-, (3R,4aS,10aR,11aR,11bS)-

Role

alias

Source

itcmdb_public

Preferred

Name

Phenanthro[3,2-b]furan-9(1H)-one, 2,3,4,4a,5,6,10a,11,11a,11b-decahydro-3-hydroxy-4,4,8,11b-tetramethyl-, (3R,4aS,10aR,11aR,11bS)-

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL21753428

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL21753428

Role

alias

Source

HERB_v2

Preferred

Name

helioscopinolide a

Role

alias

Source

TCMBank

Preferred

Name

Helioscopinolide B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Helioscopinolide b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

helioscopinolide B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho(2,1-f)(1)benzofuran-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one

Role

alias

Source

HERB_v2

Preferred

Name

84799-32-6

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL451142

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401316117

Role

alias

Source

itcmdb_public

Preferred

Name

helioscopinolide b

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

泽漆ZE QISun Euphorbia(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho(2,1-f)(1)benzofuran-9-one(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f]benzofuran-9-one84744-64-9CHEMBL469645DTXSID701316116Phenanthro[3,2-b]furan-9(1H)-one, 2,3,4,4a,5,6,10a,11,11a,11b-decahydro-3-hydroxy-4,4,8,11b-tetramethyl-, (3R,4aS,10aR,11aR,11bS)-SCHEMBL21753428Helioscopinolide B(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho(2,1-f)(1)benzofuran-9-one(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one84799-32-6CHEMBL451142DTXSID401316117

Cross References

Trusted external identifiers retained for this final record.

Cas

84799-32-6

Herb

HBIN028957HBIN028958

Npass

NPC221111NPC280149

Tcmid

93109311

Tcmsp

MOL013414MOL013415

Sym Map

SMIT14065SMIT14066

Pub Chem

1024524610335933

Tcmbank

TCMBANKIN037739TCMBANKIN049540

Etcm Ingredient

Helioscopinolide Ahelioscopinolide B

Itcmdb Generated

ITX-INGREDIENT-7FF97C5E3656ITX-INGREDIENT-11CE01235E00

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17-,20+/m1/s1

Mol Wt

316.441

Mol Log P

3.771800000000003

Version

v1,v2

In Ch Ikey

KZIADLALQLRZIQ-RXFYRGCNSA-N

Ob Score

18.15818.15808318.15808313

Suppress

Tcm Name

泽漆

Tcm Name2

ZE QI

Mol2 Path

/TCM_database/2007_3d_all/09311.mol2

Reference

660, 4585

Num Hdonors

Tcm Name En

Sun Euphorbia

Drug Likeness

0.692

Num Hacceptors

Isomeric Smiles

CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC[C@H](C4(C)C)O)C

Molecule Weight

316.48

Canonical Smiles

CC1=C2C=C3CCC4C(C(CCC4(C3CC2OC1=O)C)O)(C)C

Herb Alias Names

84744-64-9(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho(2,1-f)(1)benzofuran-9-oneCHEMBL469645SCHEMBL21753428DTXSID701316116(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f]benzofuran-9-onePhenanthro[3,2-b]furan-9(1H)-one, 2,3,4,4a,5,6,10a,11,11a,11b-decahydro-3-hydroxy-4,4,8,11b-tetramethyl-, (3R,4aS,10aR,11aR,11bS)-

Molecular Weight

316.200

Molecular Weight

316.4 g/mol

Molecular Formula

C20H28O3

Molecular Formula

C20H28O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.956

Quantitative Estimate Of Drug Likeness（Qed）

0.743