IngredientID 9661

Adenolin e

C23H34O8

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9661
Core Entity Id: 13906
Source Entity Count: 1
Preferred Name: Adenolin e
Name En
Pubchem Id: 70698046
Smiles Canonical: CC(=O)OC1CCC(C2C13COC(C2O)(C45C3C(CC(C4)C(C5=O)COC)O)O)(C)C
Molecular Formula: C23H34O8
Molecular Weight: 438.5170
Inchikey: ROMQEKCQDQVNAP-FMTDOCLHSA-N
Inchi: InChI=1S/C23H34O8/c1-11(24)31-15-5-6-20(2,3)17-19(27)23(28)22-8-12(13(9-29-4)18(22)26)7-14(25)16(22)21(15,17)10-30-23/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13+,14-,15-,16-,17+,19-,21-,22-,23+/m0/s1
Isomeric Smiles: CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@H](C[C@@H](C4)[C@H](C5=O)COC)O)O)(C)C
Cas Id
Ob Score
Mol Logp: 0.6528
Num H Donors: 3
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.5490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Adenolin E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Adenolin E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Adenolin e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Adenolin e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

腺花香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

XIAN HUA XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Glandularflower Rabdosia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((1S,2S,3S,5R,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-Trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-15-yl acetic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-Trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-15-yl acetic acid

Role

alias

Source

HERB_v2

Preferred

Name

146436-20-6

Role

alias

Source

HERB_v2

Preferred

Name

146436-20-6

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67686

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:67686

Role

alias

Source

itcmdb_public

Preferred

Name

Q27136159

Role

alias

Source

HERB_v2

Preferred

Name

Q27136159

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,2S,3S,5R,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

腺花香茶菜XIAN HUA XIANG CHA CAIGlandularflower Rabdosia((1S,2S,3S,5R,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate(1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-Trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-15-yl acetic acid146436-20-6CHEBI:67686Q27136159[(1S,2S,3S,5R,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014691

Npass

NPC326480

Tcmid

623

Pub Chem

70698046

Tcmbank

TCMBANKIN047850

Etcm Ingredient

Adenolin E

Itcmdb Generated

ITX-INGREDIENT-A80F414CF711

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C23H34O8/c1-11(24)31-15-5-6-20(2,3)17-19(27)23(28)22-8-12(13(9-29-4)18(22)26)7-14(25)16(22)21(15,17)10-30-23/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13+,14-,15-,16-,17+,19-,21-,22-,23+/m0/s1

Mol Wt

438.5170000000003

Mol Log P

0.6528000000000004

In Ch Ikey

ROMQEKCQDQVNAP-FMTDOCLHSA-N

Tcm Name

腺花香茶菜

Tcm Name2

XIAN HUA XIANG CHA CAI

Mol2 Path

/TCM_database/2007_3d_all/00623.mol2

Reference

4067

Num Hdonors

Tcm Name En

Glandularflower Rabdosia

Drug Likeness

0.549

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@H](C[C@@H](C4)[C@H](C5=O)COC)O)O)(C)C

Canonical Smiles

CC(=O)OC1CCC(C2C13COC(C2O)(C45C3C(CC(C4)C(C5=O)COC)O)O)(C)C

Herb Alias Names

((1S,2S,3S,5R,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate(1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-Trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-15-yl acetic acid(1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-Trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.1,.0,.0,]octadecan-15-yl acetic acid[(1S,2S,3S,5R,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetateCHEBI:67686Q27136159146436-20-6

Molecular Weight

438.230

Molecular Weight

438.5 g/mol

Molecular Formula

C23H34O8

Molecular Formula

C23H34O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.053

Quantitative Estimate Of Drug Likeness（Qed）

0.549