IngredientID 23145

Jaligonic acid

C30H46O7

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: 23145
Core Entity Id: 28915
Source Entity Count: 1
Preferred Name: Jaligonic acid
Name En
Pubchem Id: 99610
Smiles Canonical: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)O
Molecular Formula: C30H46O7
Molecular Weight: 518.6910
Inchikey: OWODMVTTWPVWQA-COFJZONBSA-N
Inchi: InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/t18-,19-,20+,21+,22-,25-,26-,27-,28+,29+,30-/m0/s1
Isomeric Smiles: C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O
Cas Id
Ob Score: 17.3432
Mol Logp: 4.2415
Num H Donors: 5
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.3530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Jaligonic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jaligonic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Jaligonic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jaligonic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

jaligonic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-2,6a,6b,9,12a-pentamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2beta,3beta,4alpha,20 beta)-2,3,23-Trihydroxy-olean-12-ene-28,29-dioic acid

Role

alias

Source

TCMBank

Preferred

Name

(2beta,3beta,4alpha,20 beta)-2,3,23-Trihydroxy-olean-12-ene-28,29-dioic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2beta,3beta,4alpha,20 beta)-2,3,23-Trihydroxy-olean-12-ene-28,29-dioic acid

Role

alias

Source

HERB_v2

Preferred

Name

10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

51776-39-7

Role

alias

Source

HERB_v2

Preferred

Name

51776-39-7

Role

alias

Source

itcmdb_public

Preferred

Name

52356C7BGV

Role

alias

Source

HERB_v2

Preferred

Name

52356C7BGV

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L7W4M

Role

alias

Source

TCMBank

Preferred

Name

Jagilonic acid

Role

alias

Source

HERB_v2

Preferred

Name

Jagilonic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Jaligonic acid

Role

alias

Source

TCMBank

Preferred

Name

NS00093733

Role

alias

Source

HERB_v2

Preferred

Name

NS00093733

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 249338

Role

alias

Source

HERB_v2

Preferred

Name

NSC 249338

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-249338

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL5800055

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL5800055

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-2,6a,6b,9,12a-pentamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid(2beta,3beta,4alpha,20 beta)-2,3,23-Trihydroxy-olean-12-ene-28,29-dioic acid10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid51776-39-752356C7BGVAC1L7W4MJagilonic acidNS00093733NSC 249338NSC-249338SCHEMBL5800055

Cross References

Trusted external identifiers retained for this final record.

Cas

51776-39-7

Herb

HBIN031415

Tcmid

1180924116

Tcmsp

MOL003794

Sym Map

SMIT02010SMIT02575SMIT05813

Tcm Id

3306

Pub Chem

99610

Tcmbank

TCMBANKIN041592

Etcm Ingredient

Jaligonic acid

Itcmdb Generated

ITX-INGREDIENT-43E0A3B0F3E8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/t18-,19-,20+,21+,22-,25-,26-,27-,28+,29+,30-/m0/s1

Mol Wt

518.6910000000004

Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)O

Mol Log P

4.241500000000003

Version

v1,v2

In Ch Ikey

OWODMVTTWPVWQA-COFJZONBSA-N

Ob Score

17.34323066

Suppress

Mol2 Path

/TCM_database/2007_3d_all/11812.mol2

Reference

660

Num Hdonors

Drug Likeness

0.353

Num Hacceptors

Isomeric Smiles

C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O

Molecule Weight

518.76

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)O

Herb Alias Names

51776-39-7(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acidNSC 249338(2beta,3beta,4alpha,20 beta)-2,3,23-Trihydroxy-olean-12-ene-28,29-dioic acidJagilonic acidNSC-249338SCHEMBL580005552356C7BGVNS00093733

Molecular Weight

518.320

Molecular Weight

518.7 g/mol

Molecule Formula

C30H46O7

Molecular Formula

C30H46O7

Molecular Formula

C30H46O7

Molecular Formula

C30H46O7

Num Rotatable Bonds

Link Ingredient Id

2010.0

Fda Maximum Daily Dose (Fdamdd)

0.088

Quantitative Estimate Of Drug Likeness（Qed）

0.353