IngredientID 12062

Ilexol

C30H50O

Relationship Network

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Herb: 6Ingredient: 1Target: 3Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12062
Core Entity Id: 16575
Source Entity Count: 1
Preferred Name: Ilexol
Name En
Pubchem Id: 111220
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H]) [H])C([H])([H])C3([H])[H])[C@]34C([H])([H])[H])C4=C([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula: C30H50O
Molecular Weight: 426.7290
Inchikey: TZVDWGXUGGUMCE-JVHXOXOBSA-N
Inchi: InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3
Isomeric Smiles: CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)C
Cas Id: 6466-94-0
Ob Score: 12.7676
Mol Logp: 8.0248
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.3890
Polar Surface Area: 20.0000
Molecular Volume: 347.0000
Alogp: 7.0000

Names

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

Name

Bauerenol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

D:C-Friedours-7-En-3Beta-Ol (8Ci)

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ilexol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Bauerenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bauerenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bauerenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

D:C-Friedours-7-En-3Beta-Ol (8Ci)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

D:c-friedours-7-en-3beta-ol (8ci)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

D:c-friedours-7-en-3beta-ol (8ci)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ilexol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ilexol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ilexol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

bauerenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

bauerenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ilexol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ilexol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

矮地茶;紫金牛;款冬花;乔木紫珠;乌木屑;沙塘木

Role

TCM_name

Source

TCMBank

Preferred

Name

AI DI CHA;ZI JIN NIU;KUAN DONG HUA;QIAO MU ZI ZHU;WU MU XIE;SHA TANG MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dwarf tea;Japanese Ardisia ;Common Coltsfoot;Tree Beautyberry;CeyIon Persimmon Sawdust;Pedunculate Acronychia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-bauerenol

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-bauerenol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

6466-94-0

Role

alias

Source

HERB_v2

Preferred

Name

6466-94-0

Role

alias

Source

itcmdb_public

Preferred

Name

Baurenol

Role

alias

Source

HERB_v2

Preferred

Name

Baurenol

Role

alias

Source

itcmdb_public

Preferred

Name

Baurenol (Ilexol)

Role

alias

Source

itcmdb_public

Preferred

Name

Baurenol (Ilexol)

Role

alias

Source

HERB_v2

Preferred

Name

D:C-Friedours-7-en-3-ol, (3.beta.)-

Role

alias

Source

itcmdb_public

Preferred

Name

D:C-Friedours-7-en-3-ol, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

D:C-Friedours-7-en-3.beta.-ol

Role

alias

Source

itcmdb_public

Preferred

Name

D:C-Friedours-7-en-3.beta.-ol

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10983279

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10983279

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 229-283-0

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 229-283-0

Role

alias

Source

HERB_v2

Preferred

Name

NS00046748

Role

alias

Source

itcmdb_public

Preferred

Name

NS00046748

Role

alias

Source

HERB_v2

Preferred

Name

NSC 147745

Role

alias

Source

itcmdb_public

Preferred

Name

NSC147745

Role

alias

Source

HERB_v2

Preferred

Name

TZVDWGXUGGUMCE-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

TZVDWGXUGGUMCE-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.止咳平喘药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

BauerenolD:C-Friedours-7-En-3Beta-Ol (8Ci)矮地茶;紫金牛;款冬花;乔木紫珠;乌木屑;沙塘木AI DI CHA;ZI JIN NIU;KUAN DONG HUA;QIAO MU ZI ZHU;WU MU XIE;SHA TANG MUDwarf tea;Japanese Ardisia ;Common Coltsfoot;Tree Beautyberry;CeyIon Persimmon Sawdust;Pedunculate Acronychia(-)-bauerenol(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol6466-94-0BaurenolBaurenol (Ilexol)D:C-Friedours-7-en-3-ol, (3.beta.)-D:C-Friedours-7-en-3-ol, (3beta)-D:C-Friedours-7-en-3.beta.-olDTXSID10983279EINECS 229-283-0NS00046748NSC 147745NSC147745TZVDWGXUGGUMCE-UHFFFAOYSA-N9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Cas

6466-94-0

Herb

HBIN017628HBIN022827HBIN030018

Npass

NPC138261NPC138839

Tcmid

2169

Tcmsp

MOL010041MOL010959

Sym Map

SMIT11115SMIT11922SMIT22520

Pub Chem

111220287684

Tcmbank

TCMBANKIN012915TCMBANKIN057846

Etcm Ingredient

bauerenolilexol

Itcmdb Generated

ITX-INGREDIENT-1AC215563C49ITX-INGREDIENT-565321A3FA2AITX-INGREDIENT-C3527D8FA10EITX-INGREDIENT-ED76D608A55F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21+,23+,24+,25-,27-,28-,29-,30+/m1/s1

Mol Wt

426.7290000000002426.7290000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H]) [H])C([H])([H])C3([H])[H])[C@]34C([H])([H])[H])C4=C([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)C

37 Flag

C Count

Mol Log P

8.02480000000001

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

TZVDWGXUGGUMCE-JVHXOXOBSA-NTZVDWGXUGGUMCE-UHFFFAOYSA-N

Ob Score

12.7676215212.7689.3819475359.3819489.382

Suppress

Tcm Name

矮地茶;紫金牛;款冬花;乔木紫珠;乌木屑;沙塘木

Tcm Name2

AI DI CHA;ZI JIN NIU;KUAN DONG HUA;QIAO MU ZI ZHU;WU MU XIE;SHA TANG MU

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/bauerenol.mol2

Num Hdonors

Tcm Name En

Dwarf tea;Japanese Ardisia ;Common Coltsfoot;Tree Beautyberry;CeyIon Persimmon Sawdust;Pedunculate Acronychia

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

3.止咳平喘药(11-11)

Num H Donors

Drug Likeness

0.389

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cough-suppressing and panting-calming medicinal

Isomeric Smiles

CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)CC[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)O)C)C)C

Molecule Weight

426.8

Num H Acceptors

Canonical Smiles

CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)C

Herb Alias Names

6466-94-0BaurenolD:C-Friedours-7-en-3-ol, (3beta)-(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol(-)-bauerenolBaurenol (Ilexol)EINECS 229-283-0NSC 147745D:C-Friedours-7-en-3beta-ol

Molecular Weight

426.390

Molecular Volume

347

Molecular Weight

426.72427

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.9300.954

Quantitative Estimate Of Drug Likeness（Qed）

0.389