IngredientID 15016

Coleonolic acid

C30H46O4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 3Ingredient: 1Links: 3

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15016
Core Entity Id: 19856
Source Entity Count: 1
Preferred Name: Coleonolic acid
Name En
Pubchem Id: 14605533
Smiles Canonical: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=CC5(C)C)CO)C)C)C2C1(C)O)C)C(=O)O
Molecular Formula: C30H46O4
Molecular Weight: 470.6940
Inchikey: YFLYOZWZPSYMPX-DCLYBNOZSA-N
Inchi: InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=CC5(C)C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Cas Id
Ob Score
Mol Logp: 5.9820
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.4340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Coleonolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Coleonolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Coleonolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Coleonolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hyptadienic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hyptadienic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

coleonolic acid;hyptadienic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

三叶鼠尾草

Role

TCM_name

Source

TCMBank

Preferred

Name

SAN YE SHU WEI CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Threeleaf Sage

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Hyptadienic acid

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Hyptadienic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3aS,5aR,5bS,7aS,10R,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3aS,5aR,5bS,7aS,10R,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

128397-09-1

Role

alias

Source

itcmdb_public

Preferred

Name

128397-09-1

Role

alias

Source

HERB_v2

Preferred

Name

A(1)-Norursa-2,12-dien-28-oic acid, 19-hydroxy-2-(hydroxymethyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

A(1)-Norursa-2,12-dien-28-oic acid, 19-hydroxy-2-(hydroxymethyl)-

Role

alias

Source

HERB_v2

Preferred

Name

Benzo[3,4]-18-norandrosta-3,5,15-triene-3(2'H)-carboxylic acid, 3',4',5',6'-tetrahydro-3'-hydroxy-15-(hydroxymethyl)-3',4',9,14,17,17-hexamethyl-, (3beta,3'alpha,4beta,4'alpha,8alpha,9beta,10alpha,13alpha,14beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1164447

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1164447

Role

alias

Source

itcmdb_public

Preferred

Name

Coleonolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Coleonolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID701316623

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701316623

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N4024

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N4024

Role

alias

Source

HERB_v2

Preferred

Name

hyptasienic acid

Role

alias

Source

itcmdb_public

Preferred

Name

hyptasienic acid

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Hyptadienic acidcoleonolic acid;hyptadienic acid三叶鼠尾草SAN YE SHU WEI CAOThreeleaf Sage(+)-Hyptadienic acid(3aS,5aR,5bS,7aS,10R,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid128397-09-1A(1)-Norursa-2,12-dien-28-oic acid, 19-hydroxy-2-(hydroxymethyl)-Benzo[3,4]-18-norandrosta-3,5,15-triene-3(2'H)-carboxylic acid, 3',4',5',6'-tetrahydro-3'-hydroxy-15-(hydroxymethyl)-3',4',9,14,17,17-hexamethyl-, (3beta,3'alpha,4beta,4'alpha,8alpha,9beta,10alpha,13alpha,14beta)-CHEMBL1164447DTXSID701316623HY-N4024hyptasienic acid

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021267HBIN029883

Npass

NPC19102NPC235053

Tcmid

30800391639381

Tcm Id

20181

Pub Chem

14605533

Tcmbank

TCMBANKIN055477TCMBANKIN060525

Etcm Ingredient

Coleonolic acid

Itcmdb Generated

ITX-INGREDIENT-08D434030C5BITX-INGREDIENT-B05C8F3D439F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1

Mol Wt

470.6940000000002

Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=CC5(C)C)CO)C)C)C2C1(C)O)C)C(=O)O[C@@]12(C([H])([H])[H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])=C1C([H])([H])O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C([C@]([H])([C@@](O[H])(C([H])([H])[H] )[C@]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4(C(O[H])=O)C([H])([H])C5([H])[H])[C@]35C([H])([H])[H]

Mol Log P

5.982000000000007

In Ch Ikey

YFLYOZWZPSYMPX-DCLYBNOZSA-N

Tcm Name

三叶鼠尾草

Tcm Name2

SAN YE SHU WEI CAO

Mol2 Path

/TCM_database/2003_3d_all/1558.mol2

Reference

570

Num Hdonors

Tcm Name En

Threeleaf Sage

Drug Likeness

0.434

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=CC5(C)C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=CC5(C)C)CO)C)C)C2C1(C)O)C)C(=O)O

Herb Alias Names

Hyptadienic acid128397-09-1(3aS,5aR,5bS,7aS,10R,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acidBenzo[3,4]-18-norandrosta-3,5,15-triene-3(2'H)-carboxylic acid, 3',4',5',6'-tetrahydro-3'-hydroxy-15-(hydroxymethyl)-3',4',9,14,17,17-hexamethyl-, (3beta,3'alpha,4beta,4'alpha,8alpha,9beta,10alpha,13alpha,14beta)-hyptasienic acidCHEMBL1164447DTXSID701316623A(1)-Norursa-2,12-dien-28-oic acid, 19-hydroxy-2-(hydroxymethyl)-(+)-Hyptadienic acidHY-N4024

Molecular Weight

470.340

Molecular Formula

C30H46O4

Molecular Formula

C30H46O4

Molecular Formula

C30H46O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.858

Quantitative Estimate Of Drug Likeness（Qed）

0.434