IngredientID 16288

Dawoensin a

C26H36O8

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16288
Core Entity Id: 21275
Source Entity Count: 1
Preferred Name: Dawoensin a
Name En
Pubchem Id: 10412708
Smiles Canonical: CC(=O)OC1CCC2(C3C(CC4CC3(C(C(C2C1(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)O)C
Molecular Formula: C26H36O8
Molecular Weight: 476.5660
Inchikey: QEMZXZKSAIPCKG-INVVOPRQSA-N
Inchi: InChI=1S/C26H36O8/c1-12-16-10-17(30)20-25(7)9-8-18(32-13(2)27)24(5,6)21(25)19(33-14(3)28)23(34-15(4)29)26(20,11-16)22(12)31/h16-21,23,30H,1,8-11H2,2-7H3/t16-,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1
Isomeric Smiles: CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)O)C
Cas Id
Ob Score
Mol Logp: 2.7500
Num H Donors: 1
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.3760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dawoensin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dawoensin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dawoensin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dawoensin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

道孚香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

DAO FU XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dawo Rabdosia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((1R,2R,3R,4S,6S,9S,10S,11S,13S)-2,3-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Dawodensin A

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Dawoensin A

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Dawoensin A

Role

alias

Source

itcmdb_public

Preferred

Name

137661-09-7

Role

alias

Source

itcmdb_public

Preferred

Name

137661-09-7

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL456521

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL456521

Role

alias

Source

HERB_v2

Preferred

Name

Dawodensin A

Role

alias

Source

HERB_v2

Preferred

Name

Kaur-16-en-15-one, 3,6,7-tris(acetyloxy)-11-hydroxy-, (3beta,6alpha,7beta,11beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Kaur-16-en-15-one, 3,6,7-tris(acetyloxy)-11-hydroxy-, (3beta,6alpha,7beta,11beta)-

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,2R,3R,4S,6S,9S,10S,11S,13S)-2,3-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

道孚香茶菜DAO FU XIANG CHA CAIDawo Rabdosia((1R,2R,3R,4S,6S,9S,10S,11S,13S)-2,3-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate(-)-Dawodensin A(-)-Dawoensin A137661-09-7CHEMBL456521Dawodensin AKaur-16-en-15-one, 3,6,7-tris(acetyloxy)-11-hydroxy-, (3beta,6alpha,7beta,11beta)-[(1R,2R,3R,4S,6S,9S,10S,11S,13S)-2,3-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN022809

Npass

NPC122811

Tcmid

4700

Pub Chem

10412708

Tcmbank

TCMBANKIN038950

Etcm Ingredient

Dawoensin A

Itcmdb Generated

ITX-INGREDIENT-C889D36A0E55

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H36O8/c1-12-16-10-17(30)20-25(7)9-8-18(32-13(2)27)24(5,6)21(25)19(33-14(3)28)23(34-15(4)29)26(20,11-16)22(12)31/h16-21,23,30H,1,8-11H2,2-7H3/t16-,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1

Mol Wt

476.5660000000003

Mol Log P

2.750000000000001

In Ch Ikey

QEMZXZKSAIPCKG-INVVOPRQSA-N

Tcm Name

道孚香茶菜

Tcm Name2

DAO FU XIANG CHA CAI

Mol2 Path

/TCM_database/2007_3d_all/04701.mol2

Reference

4067, 4299, 4760, 4955

Num Hdonors

Tcm Name En

Dawo Rabdosia

Drug Likeness

0.376

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)O)C

Canonical Smiles

CC(=O)OC1CCC2(C3C(CC4CC3(C(C(C2C1(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)O)C

Herb Alias Names

Dawodensin A(-)-Dawodensin A137661-09-7Kaur-16-en-15-one, 3,6,7-tris(acetyloxy)-11-hydroxy-, (3beta,6alpha,7beta,11beta)-((1R,2R,3R,4S,6S,9S,10S,11S,13S)-2,3-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1R,2R,3R,4S,6S,9S,10S,11S,13S)-2,3-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate(-)-Dawoensin ACHEMBL456521

Molecular Weight

476.240

Molecular Weight

476.6 g/mol

Molecular Formula

C26H36O8

Molecular Formula

C26H36O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.820

Quantitative Estimate Of Drug Likeness（Qed）

0.376