IngredientID 18063

Enmenol

C20H30O6

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18063
Core Entity Id: 23253
Source Entity Count: 1
Preferred Name: Enmenol
Name En
Pubchem Id: 101306824
Smiles Canonical: CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3)O)O)O)C
Molecular Formula: C20H30O6
Molecular Weight: 366.4540
Inchikey: XWWQJYXCACMZIO-XMKUVDTISA-N
Inchi: InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15?,16-,18+,19-,20+/m0/s1
Isomeric Smiles: CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4O)C(=C)[C@H]5O)(OC3)O)O)O)C
Cas Id
Ob Score
Mol Logp: 0.1674
Num H Donors: 5
Num H Acceptors: 6
Num Rotatable Bonds: 0
Drug Likeness: 0.3910
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Enmenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Enmenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Enmenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Enmenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

鲁山香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

LU SHAN XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lushan Rabdosia*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2S,5S,7R,8R,9S,10S,11R,15S)-12,12-Dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2S,5S,7R,8R,9S,10S,11R,15S)-12,12-Dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol

Role

alias

Source

itcmdb_public

Preferred

Name

28957-06-4

Role

alias

Source

itcmdb_public

Preferred

Name

28957-06-4

Role

alias

Source

HERB_v2

Preferred

Name

7,20-Epoxykaur-16-ene-1,6,7,14,15-pentol

Role

alias

Source

itcmdb_public

Preferred

Name

7,20-Epoxykaur-16-ene-1,6,7,14,15-pentol

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70951575

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70951575

Role

alias

Source

itcmdb_public

Preferred

Name

Kaur-16-ene-1,6,7,14,15-pentol, 7,20-epoxy-, (1alpha,6beta,7alpha,14R,15beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Kaur-16-ene-1,6,7,14,15-pentol, 7,20-epoxy-, (1alpha,6beta,7alpha,14R,15beta)-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

鲁山香茶菜LU SHAN XIANG CHA CAILushan Rabdosia*(1S,2S,5S,7R,8R,9S,10S,11R,15S)-12,12-Dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol28957-06-47,20-Epoxykaur-16-ene-1,6,7,14,15-pentolDTXSID70951575Kaur-16-ene-1,6,7,14,15-pentol, 7,20-epoxy-, (1alpha,6beta,7alpha,14R,15beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN025097

Tcmid

6807

Pub Chem

101306824161617

Tcmbank

TCMBANKIN044454

Etcm Ingredient

Enmenol

Itcmdb Generated

ITX-INGREDIENT-7B1EEC2F6B1C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15?,16-,18+,19-,20+/m0/s1

Mol Wt

366.4540000000001

Mol Log P

0.1673999999999997

In Ch Ikey

XWWQJYXCACMZIO-XMKUVDTISA-N

Tcm Name

鲁山香茶菜

Tcm Name2

LU SHAN XIANG CHA CAI

Mol2 Path

/TCM_database/2007_3d_all/06808.mol2

Reference

4067, 4353

Num Hdonors

Tcm Name En

Lushan Rabdosia*

Drug Likeness

0.391

Num Hacceptors

Isomeric Smiles

CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4O)C(=C)[C@H]5O)(OC3)O)O)O)C

Canonical Smiles

CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3)O)O)O)C

Herb Alias Names

28957-06-4(1S,2S,5S,7R,8R,9S,10S,11R,15S)-12,12-Dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentolDTXSID709515757,20-Epoxykaur-16-ene-1,6,7,14,15-pentolKaur-16-ene-1,6,7,14,15-pentol, 7,20-epoxy-, (1alpha,6beta,7alpha,14R,15beta)-

Molecular Weight

366.200

Molecular Weight

366.4 g/mol

Molecular Formula

C20H30O6

Molecular Formula

C20H30O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.990

Quantitative Estimate Of Drug Likeness（Qed）

0.391