IngredientID 23659

Kamebanin

C20H30O4

Relationship Network

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Herb: 2Ingredient: 1Target: 12Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23659
Core Entity Id: 29484
Source Entity Count: 1
Preferred Name: Kamebanin
Name En
Pubchem Id: 12004580
Smiles Canonical: CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)C)O)C
Molecular Formula: C20H30O4
Molecular Weight: 334.4560
Inchikey: VSDVMWBRICFVRW-BIGDWJEQSA-N
Inchi: InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)13(18(2,3)8-7-14(19)21)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1
Isomeric Smiles: C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O
Cas Id
Ob Score
Mol Logp: 2.0668
Num H Donors: 3
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Kamebanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kamebanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kamebanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Kamebanin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

卡美香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

KA MEI XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Kamei Rabdosia*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

39388-57-3

Role

alias

Source

HERB_v2

Preferred

Name

39388-57-3

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032962233

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032962233

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL472437

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL472437

Role

alias

Source

HERB_v2

Preferred

Name

HMS2220E17

Role

alias

Source

itcmdb_public

Preferred

Name

HMS2220E17

Role

alias

Source

HERB_v2

Preferred

Name

MLS000563455

Role

alias

Source

itcmdb_public

Preferred

Name

MLS000563455

Role

alias

Source

HERB_v2

Preferred

Name

rel-(-)-(1R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylenetetracyclo(11.2.1.0^1,10^.0^4,9^)hexadecan-15-one

Role

alias

Source

HERB_v2

Preferred

Name

rel-(-)-(1R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylenetetracyclo[11.2.1.0^1,10^.0^4,9^]hexadecan-15-one

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

卡美香茶菜KA MEI XIANG CHA CAIKamei Rabdosia*(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one39388-57-3AKOS032962233CHEMBL472437HMS2220E17MLS000563455rel-(-)-(1R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylenetetracyclo(11.2.1.0^1,10^.0^4,9^)hexadecan-15-onerel-(-)-(1R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylenetetracyclo[11.2.1.0^1,10^.0^4,9^]hexadecan-15-one

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032022

Npass

NPC181594

Tcmid

12121

Pub Chem

12004580

Tcmbank

TCMBANKIN040324

Etcm Ingredient

Kamebanin

Itcmdb Generated

ITX-INGREDIENT-7D56BB061CA3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)13(18(2,3)8-7-14(19)21)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1

Mol Wt

334.4560000000001

Mol Log P

2.0668

In Ch Ikey

VSDVMWBRICFVRW-BIGDWJEQSA-N

Tcm Name

卡美香茶菜

Tcm Name2

KA MEI XIANG CHA CAI

Mol2 Path

/TCM_database/2007_3d_all/12125.mol2

Reference

3012, 4067

Num Hdonors

Tcm Name En

Kamei Rabdosia*

Drug Likeness

0.593

Num Hacceptors

Isomeric Smiles

C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O

Canonical Smiles

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

Herb Alias Names

39388-57-3(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-onerel-(-)-(1R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylenetetracyclo(11.2.1.0^1,10^.0^4,9^)hexadecan-15-onerel-(-)-(1R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylenetetracyclo[11.2.1.0^1,10^.0^4,9^]hexadecan-15-oneMLS000563455CHEMBL472437HMS2220E17AKOS032962233

Molecular Weight

334.210

Molecular Weight

334.4 g/mol

Molecular Formula

C20H30O4

Molecular Formula

C20H30O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.790

Quantitative Estimate Of Drug Likeness（Qed）

0.593