IngredientID 23657

Kamebakaurin

C20H30O5

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23657
Core Entity Id: 29482
Source Entity Count: 1
Preferred Name: Kamebakaurin
Name En
Pubchem Id: 134715224
Smiles Canonical: CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C
Molecular Formula: C20H30O5
Molecular Weight: 350.4550
Inchikey: WHSUEVLJUHPROF-BIGDWJEQSA-N
Inchi: InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1
Isomeric Smiles: CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)O)C
Cas Id
Ob Score
Mol Logp: 1.0392
Num H Donors: 4
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.5300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Kamebakaurin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kamebakaurin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kamebakaurin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Kamebakaurin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

尾叶香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

WEI YE XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Taillikeleaf Rabdosia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

Role

alias

Source

HERB_v2

Preferred

Name

1,7,14,20-Tetrahydroxykaur-16-en-15-one (1alpha,7alpha,14R)

Role

alias

Source

itcmdb_public

Preferred

Name

1,7,14,20-Tetrahydroxykaur-16-en-15-one (1alpha,7alpha,14R)

Role

alias

Source

HERB_v2

Preferred

Name

73981-34-7

Role

alias

Source

itcmdb_public

Preferred

Name

73981-34-7

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL472436

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL472436

Role

alias

Source

itcmdb_public

Preferred

Name

Kamebakaurine

Role

alias

Source

HERB_v2

Preferred

Name

Kamebakaurine

Role

alias

Source

itcmdb_public

Preferred

Name

Kaur-16-en-15-one, 1,7,14,20-tetrahydroxy-, (1alpha,7alpha,14R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Kaur-16-en-15-one, 1,7,14,20-tetrahydroxy-, (1alpha,7alpha,14R)-

Role

alias

Source

HERB_v2

Preferred

Name

WHSUEVLJUHPROF-BIGDWJEQSA-N

Role

alias

Source

HERB_v2

Preferred

Name

WHSUEVLJUHPROF-BIGDWJEQSA-N

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

尾叶香茶菜WEI YE XIANG CHA CAITaillikeleaf Rabdosia(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one1,7,14,20-Tetrahydroxykaur-16-en-15-one (1alpha,7alpha,14R)73981-34-7CHEMBL472436KamebakaurineKaur-16-en-15-one, 1,7,14,20-tetrahydroxy-, (1alpha,7alpha,14R)-WHSUEVLJUHPROF-BIGDWJEQSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032020

Tcmid

12119

Pub Chem

13471522413945489

Tcmbank

TCMBANKIN041892

Etcm Ingredient

Kamebakaurin

Itcmdb Generated

ITX-INGREDIENT-898298EA3CF8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1

Mol Wt

350.455

Mol Log P

1.0392

In Ch Ikey

WHSUEVLJUHPROF-BIGDWJEQSA-N

Tcm Name

尾叶香茶菜

Tcm Name2

WEI YE XIANG CHA CAI

Mol2 Path

/TCM_database/2007_3d_all/12123.mol2

Reference

660, 3012, 4067, 4988

Num Hdonors

Tcm Name En

Taillikeleaf Rabdosia

Drug Likeness

0.53

Num Hacceptors

Isomeric Smiles

CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)O)C

Canonical Smiles

CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C

Herb Alias Names

73981-34-7Kamebakaurine(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-oneKaur-16-en-15-one, 1,7,14,20-tetrahydroxy-, (1alpha,7alpha,14R)-1,7,14,20-Tetrahydroxykaur-16-en-15-one (1alpha,7alpha,14R)(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-oneCHEMBL472436WHSUEVLJUHPROF-BIGDWJEQSA-N

Molecular Weight

350.210

Molecular Weight

350.4 g/mol

Molecular Formula

C20H30O5

Molecular Formula

C20H30O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.745

Quantitative Estimate Of Drug Likeness（Qed）

0.530