IngredientID 34223

Sumaresinolic acid

C30H48O4

Relationship Network

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Herb: 4Ingredient: 1Target: 6Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34223
Core Entity Id: 41235
Source Entity Count: 1
Preferred Name: Sumaresinolic acid
Name En
Pubchem Id: 12443148
Smiles Canonical: CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C
Molecular Formula: C30H48O4
Molecular Weight: 472.7100
Inchikey: KLHSKTMVSOWVLD-PCPVNUTRSA-N
Inchi: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1
Isomeric Smiles: C[C@]12CC[C@@H](C(C1[C@@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O
Cas Id: 559-64-8
Ob Score: 23.3577
Mol Logp: 6.2044
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.3970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Sumaresinolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sumaresinolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sumaresinolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

sumaresinolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

sumaresinolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

3BETA-6BETA-DIHYDROXY OLEAN-12-EN-28-OIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

3BETA-6BETA-DIHYDROXY OLEAN-12-EN-28-OIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

559-64-8

Role

alias

Source

HERB_v2

Preferred

Name

559-64-8

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1494479

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1494479

Role

alias

Source

itcmdb_public

Preferred

Name

KLHSKTMVSOWVLD-PCPVNUTRSA-N

Role

alias

Source

HERB_v2

Preferred

Name

KLHSKTMVSOWVLD-PCPVNUTRSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-en-28-oic acid, 3,6-dihydroxy-, (3.beta.,6.beta.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-en-28-oic acid, 3,6-dihydroxy-, (3.beta.,6.beta.)-

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL14029520

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL14029520

Role

alias

Source

HERB_v2

Preferred

Name

SPECTRUM1505133

Role

alias

Source

itcmdb_public

Preferred

Name

SPECTRUM1505133

Role

alias

Source

HERB_v2

Preferred

Name

ST066906

Role

alias

Source

itcmdb_public

Preferred

Name

ST066906

Role

alias

Source

HERB_v2

Preferred

Name

sumaresinolicacid

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(4aS,6aS,6bR,8R,10S,12aR)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid3BETA-6BETA-DIHYDROXY OLEAN-12-EN-28-OIC ACID559-64-8CHEMBL1494479KLHSKTMVSOWVLD-PCPVNUTRSA-NOlean-12-en-28-oic acid, 3,6-dihydroxy-, (3.beta.,6.beta.)-SCHEMBL14029520SPECTRUM1505133ST066906sumaresinolicacid

Cross References

Trusted external identifiers retained for this final record.

Cas

559-64-8

Herb

HBIN045144

Tcmid

2046825236

Tcmsp

MOL007973

Sym Map

SMIT00979

Tcm Id

23982702

Pub Chem

1244314823723041404844754660579865741709982268

Tcmbank

TCMBANKIN016924

Etcm Ingredient

sumaresinolic acid

Itcmdb Generated

ITX-INGREDIENT-87D3701668B3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1

Mol Wt

472.7100000000003

Cas Id

559-64-8

Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C

Mol Log P

6.204400000000008

Version

v1,v2

In Ch Ikey

KLHSKTMVSOWVLD-PCPVNUTRSA-N

Ob Score

23.357695923.35769623.358

Suppress

Num Hdonors

Drug Likeness

0.397

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H](C(C1[C@@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O

Molecule Weight

472.78

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C

Herb Alias Names

3BETA-6BETA-DIHYDROXY OLEAN-12-EN-28-OIC ACID559-64-8(4aS,6aS,6bR,8R,10S,12aR)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidST066906SPECTRUM1505133Olean-12-en-28-oic acid, 3,6-dihydroxy-, (3.beta.,6.beta.)-CHEMBL1494479SCHEMBL14029520KLHSKTMVSOWVLD-PCPVNUTRSA-N

Molecular Weight

472.360

Molecular Weight

472.7

Molecule Formula

C30H48O4

Molecular Formula

C30H48O4

Molecular Formula

C30H48O4

Molecular Formula

C30H48O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.522

Quantitative Estimate Of Drug Likeness（Qed）

0.397