IngredientID 32069

Rotundifuran

C22H34O4

Relationship Network

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Herb: 4Ingredient: 1Reference: 1Target: 3Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32069
Core Entity Id: 38834
Source Entity Count: 1
Preferred Name: Rotundifuran
Name En
Pubchem Id: 9841926
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(\C(=C(\OC(C([H])([H])[H])=O)[H])\C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])C([H])([H])C([H])([H])c3c([H])oc([H])c3[H])C(C([H])([H])[H])(C( [H])([H])[H])C1([H])[H]
Molecular Formula: C22H34O4
Molecular Weight: 362.5100
Inchikey: QKHCQFQIJKXMOE-UGFIEOPBSA-N
Inchi: InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19+,21+,22-/m1/s1
Isomeric Smiles: C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C
Cas Id
Ob Score: 7.0230
Mol Logp: 4.7474
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 4
Drug Likeness: 0.7860
Polar Surface Area: 60.0000
Molecular Volume: 279.0000
Alogp: 4.0000

Names

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

Name

Rotundifuran

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rotundifuran

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rotundifuran

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Rotundifuran

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

rotundifuran

Role

preferred

Source

TCMBank

Preferred

Yes

Name

蔓荆子

Role

TCM_name

Source

TCMBank

Preferred

Name

Vitex trifolia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,3R,4R,4aS,8aS)-4-(2-(furan-3-yl)ethyl)-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3R,4R,4aS,8aS)-4-(2-(furan-3-yl)ethyl)-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate

Role

alias

Source

TCMBank

Preferred

Name

1,4-NAPHTHALENEDIOL, 1-(2-(3-FURANYL)ETHYL)DECAHYDRO-2,5,5,8A-TETRAMETHYL-, 4-ACETATE, (1R,2R,4R,4AS,8AS)-

Role

alias

Source

HERB_v2

Preferred

Name

1,4-NAPHTHALENEDIOL, 1-(2-(3-FURANYL)ETHYL)DECAHYDRO-2,5,5,8A-TETRAMETHYL-, 4-ACETATE, (1R,2R,4R,4AS,8AS)-

Role

alias

Source

itcmdb_public

Preferred

Name

1-[2-(3-Furyl)ethyl]decahydro-2alpha,5,5,8abeta-tetramethylnaphthalene-1alpha,4beta-diol 4-acetate

Role

alias

Source

itcmdb_public

Preferred

Name

1-[2-(3-Furyl)ethyl]decahydro-2alpha,5,5,8abeta-tetramethylnaphthalene-1alpha,4beta-diol 4-acetate

Role

alias

Source

HERB_v2

Preferred

Name

50656-65-0

Role

alias

Source

TCMBank

Preferred

Name

50656-65-0

Role

alias

Source

itcmdb_public

Preferred

Name

50656-65-0

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:91265

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:91265

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:91265

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL2391697

Role

alias

Source

TCMBank

Preferred

Name

DTXSID00198698

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00198698

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00198698

Role

alias

Source

TCMBank

Preferred

Name

T2UY9AYG4O

Role

alias

Source

TCMBank

Preferred

Name

T2UY9AYG4O

Role

alias

Source

itcmdb_public

Preferred

Name

T2UY9AYG4O

Role

alias

Source

HERB_v2

Preferred

Name

UNII-T2UY9AYG4O

Role

alias

Source

HERB_v2

Preferred

Name

UNII-T2UY9AYG4O

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-T2UY9AYG4O

Role

alias

Source

TCMBank

Preferred

Name

[(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

rotundifuran

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

MAN JING ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Threeleaf Chastetree Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

蔓荆子Vitex trifolia(1R,3R,4R,4aS,8aS)-4-(2-(furan-3-yl)ethyl)-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate1,4-NAPHTHALENEDIOL, 1-(2-(3-FURANYL)ETHYL)DECAHYDRO-2,5,5,8A-TETRAMETHYL-, 4-ACETATE, (1R,2R,4R,4AS,8AS)-1-[2-(3-Furyl)ethyl]decahydro-2alpha,5,5,8abeta-tetramethylnaphthalene-1alpha,4beta-diol 4-acetate50656-65-0CHEBI:91265CHEMBL2391697DTXSID00198698T2UY9AYG4OUNII-T2UY9AYG4O[(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersingMAN JING ZIThreeleaf Chastetree Fruit

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042484

Npass

NPC121158

Tcmid

18940

Tcmsp

MOL011925

Sym Map

SMIT00827

Tcm Id

1115116931

Pub Chem

9841926

Tcmbank

TCMBANKIN042152TCMBANKIN051491

Etcm Ingredient

Rotundifuran

Itcmdb Generated

ITX-INGREDIENT-74CE747783C6ITX-INGREDIENT-2CB2912BEAB9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19+,21+,22-/m1/s1

Mol Wt

362.5100000000002

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(\C(=C(\OC(C([H])([H])[H])=O)[H])\C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])C([H])([H])C([H])([H])c3c([H])oc([H])c3[H])C(C([H])([H])[H])(C( [H])([H])[H])C1([H])[H]

37 Flag

C Count

Mol Log P

4.747400000000004

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

QKHCQFQIJKXMOE-UGFIEOPBSA-N

Ob Score

7.0237.0231509037.023151

Suppress

Tcm Name

蔓荆子

Tcm Name2

MAN JING ZI

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/蔓荆子/structure/rotundifuran.mol2

Reference

746

Num Hdonors

Tcm Name En

Vitex trifolia

Level1 Name

1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)

Num H Donors

Drug Likeness

0.786

Num Hacceptors

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Isomeric Smiles

C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C

Molecule Weight

374.57

Num H Acceptors

Canonical Smiles

CC1CC(C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)OC(=O)C

Herb Alias Names

50656-65-0UNII-T2UY9AYG4OT2UY9AYG4OCHEBI:91265DTXSID00198698(1R,3R,4R,4aS,8aS)-4-(2-(furan-3-yl)ethyl)-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate[(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate1,4-NAPHTHALENEDIOL, 1-(2-(3-FURANYL)ETHYL)DECAHYDRO-2,5,5,8A-TETRAMETHYL-, 4-ACETATE, (1R,2R,4R,4AS,8AS)-1-[2-(3-Furyl)ethyl]decahydro-2alpha,5,5,8abeta-tetramethylnaphthalene-1alpha,4beta-diol 4-acetate

Molecular Weight

362.250

Molecular Volume

279

Molecular Weight

375

Molecule Formula

C22H34O4

Molecular Formula

C22H34O4

Molecular Formula

C23H34O4

Molecular Formula

C22H34O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.370

Quantitative Estimate Of Drug Likeness（Qed）

0.786