IngredientID 4998

3-o-cis-coumaroyl maslinic acid

C39H54O6

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4998
Core Entity Id: 8747
Source Entity Count: 1
Preferred Name: 3-o-cis-coumaroyl maslinic acid
Name En
Pubchem Id: 5316120
Smiles Canonical: c1([H])c(O[H])c([H])c([H])c(\C([H])=C(/C(=O)O[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H]) C3([H])[H])[C@@]3(C(O[H])=O)C([H])([H])C4([H])[H])[C@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C2(C([H])([H])[H])C([H])([H])[H])[H])c1[H]
Molecular Formula: C39H54O6
Molecular Weight: 618.8550
Inchikey: KWLOAKAXMOYBRK-GDNBJRDFSA-N
Inchi: InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10-
Isomeric Smiles: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C
Cas Id
Ob Score
Mol Logp: 8.1743
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 4
Drug Likeness: 0.1790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-O-Cis-Coumaroyl Maslinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-O-cis-Coumaroyl maslinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-O-cis-Coumaroyl maslinic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-o-cis-coumaroyl maslinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-cis-coumaroyl maslinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

大枣

Role

TCM_name

Source

TCMBank

Preferred

Name

DA ZAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Date

Role

TCM_name_en

Source

TCMBank

Preferred

Name

11-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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

11-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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

11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-cis-Coumaroylmaslinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-cis-Coumaroylmaslinic acid

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:168015

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:168015

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

大枣DA ZAOChinese Date11-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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 acid11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid3-O-cis-Coumaroylmaslinic acidCHEBI:168015

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009291

Tcmid

30825

Sym Map

SMIT19149

Pub Chem

5316120

Tcmbank

TCMBANKIN013629

Etcm Ingredient

3-O-cis-Coumaroyl maslinic acid

Itcmdb Generated

ITX-INGREDIENT-28A1347FE11AITX-INGREDIENT-C955FBC76370

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10-

Mol Wt

618.8550000000001

Smiles

c1([H])c(O[H])c([H])c([H])c(\C([H])=C(/C(=O)O[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H]) C3([H])[H])[C@@]3(C(O[H])=O)C([H])([H])C4([H])[H])[C@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C2(C([H])([H])[H])C([H])([H])[H])[H])c1[H]

Mol Log P

8.17430000000001

Version

v1,v2

In Ch Ikey

KWLOAKAXMOYBRK-GDNBJRDFSA-N

Suppress

Tcm Name

大枣

Tcm Name2

DA ZAO

Mol2 Path

/TCM_database/2003_3d_all/1691.mol2

Reference

Num Hdonors

Tcm Name En

Chinese Date

Drug Likeness

0.179

Num Hacceptors

Isomeric Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C

Herb Alias Names

3-O-cis-Coumaroylmaslinic acid11-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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 acidCHEBI:16801511-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Molecular Weight

618.390

Molecular Formula

C39H54O6

Molecular Formula

C39H54O6

Molecular Formula

C39H54O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.900

Quantitative Estimate Of Drug Likeness（Qed）

0.179