IngredientID 13481

Calopolyanolide d

C25H26O5

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13481
Core Entity Id: 18154
Source Entity Count: 1
Preferred Name: Calopolyanolide d
Name En
Pubchem Id: 11200591
Smiles Canonical: CC1C(OC2=C(C1=O)C(=C(C3=C2C(CC(=O)O3)C4=CC=CC=C4)CC=C(C)C)O)C
Molecular Formula: C25H26O5
Molecular Weight: 406.4780
Inchikey: GDBZTZISXRIMID-VKJFTORMSA-N
Inchi: InChI=1S/C25H26O5/c1-13(2)10-11-17-23(28)21-22(27)14(3)15(4)29-25(21)20-18(12-19(26)30-24(17)20)16-8-6-5-7-9-16/h5-10,14-15,18,28H,11-12H2,1-4H3/t14-,15+,18+/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H](OC2=C(C1=O)C(=C(C3=C2[C@@H](CC(=O)O3)C4=CC=CC=C4)CC=C(C)C)O)C
Cas Id
Ob Score
Mol Logp: 4.9416
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.4440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Calopolyanolide D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Calopolyanolide D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Calopolyanolide d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Calopolyanolide d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

滇南红厚壳

Role

TCM_name

Source

TCMBank

Preferred

Name

DIAN NAN HONG HOU KE

Role

TCM_name2

Source

TCMBank

Preferred

Name

S. Yunnan Beautyleaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,10S)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano(2,3-h)chromene-4,8-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,10S)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione

Role

alias

Source

HERB_v2

Preferred

Name

754214-30-7

Role

alias

Source

HERB_v2

Preferred

Name

754214-30-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL456953

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL456953

Role

alias

Source

HERB_v2

Preferred

Name

Calopolyanolide C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Calopolyanolide c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

calopolyanolide c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,3S,10S)-5-Hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL456747

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

滇南红厚壳DIAN NAN HONG HOU KES. Yunnan Beautyleaf(2S,3R,10S)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano(2,3-h)chromene-4,8-dione(2S,3R,10S)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione754214-30-7CHEMBL456953Calopolyanolide C(2S,3S,10S)-5-Hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dioneCHEMBL456747

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019412HBIN019411

Npass

NPC312549NPC209142

Tcmid

29952994

Pub Chem

1120059111165664

Tcmbank

TCMBANKIN049868TCMBANKIN037756

Etcm Ingredient

Calopolyanolide DCalopolyanolide C

Itcmdb Generated

ITX-INGREDIENT-2B574E35D7D3ITX-INGREDIENT-519AA76AF82F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C25H26O5/c1-13(2)10-11-17-23(28)21-22(27)14(3)15(4)29-25(21)20-18(12-19(26)30-24(17)20)16-8-6-5-7-9-16/h5-10,14-15,18,28H,11-12H2,1-4H3/t14-,15+,18+/m1/s1

Mol Wt

406.4780000000001

Smiles

CC1C(OC2=C(C1=O)C(=C(C3=C2C(CC(=O)O3)C4=CC=CC=C4)CC=C(C)C)O)C

Mol Log P

4.941600000000005

In Ch Ikey

GDBZTZISXRIMID-VKJFTORMSA-N

Tcm Name

滇南红厚壳

Tcm Name2

DIAN NAN HONG HOU KE

Mol2 Path

/TCM_database/2007_3d_all/02995.mol2

Reference

4767

Num Hdonors

Tcm Name En

S. Yunnan Beautyleaf

Drug Likeness

0.444

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H](OC2=C(C1=O)C(=C(C3=C2[C@@H](CC(=O)O3)C4=CC=CC=C4)CC=C(C)C)O)C

Canonical Smiles

CC1C(OC2=C(C1=O)C(=C(C3=C2C(CC(=O)O3)C4=CC=CC=C4)CC=C(C)C)O)C

Herb Alias Names

(2S,3R,10S)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione(2S,3R,10S)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano(2,3-h)chromene-4,8-dioneCHEMBL456953754214-30-7

Molecular Weight

406.180

Molecular Weight

406.5 g/mol

Molecular Formula

C25H26O5

Molecular Formula

C25H26O5

Molecular Formula

C25H26O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.961

Quantitative Estimate Of Drug Likeness（Qed）

0.444