IngredientID 37186

Zhankuicacid c

C29H42O6

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37186
Core Entity Id: 44536
Source Entity Count: 1
Preferred Name: Zhankuicacid c
Name En
Pubchem Id: 53318662
Smiles Canonical: CC1C(CCC2(C1CC(=O)C3=C2C(=O)C(C4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O)C)O
Molecular Formula: C29H42O6
Molecular Weight: 486.6490
Inchikey: LVFHKUZOQUATIE-NIQDNRFFSA-N
Inchi: InChI=1S/C29H42O6/c1-14(16(3)27(34)35)7-8-15(2)18-9-10-19-23-22(31)13-20-17(4)21(30)11-12-28(20,5)24(23)25(32)26(33)29(18,19)6/h15-21,26,30,33H,1,7-13H2,2-6H3,(H,34,35)/t15-,16?,17+,18-,19+,20+,21-,26+,28+,29-/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)O)C)O
Cas Id
Ob Score
Mol Logp: 4.3384
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 6
Drug Likeness: 0.4820
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Zhankuic acid C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Zhankuicacid c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zhankuicacid c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Niu-Chang chih

Role

TCM_name2

Source

TCMBank

Preferred

Name

(3alpha,4alpha,5alpha,12alpha)-3,12-dihydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3alpha,4alpha,5alpha,12alpha)-3,12-dihydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(6R)-6-((3R,4S,12R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(6R)-6-((3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(6R)-6-[(3R,4S,12R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(6R)-6-[(3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66505

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66505

Role

alias

Source

HERB_v2

Preferred

Name

Q27135110

Role

alias

Source

itcmdb_public

Preferred

Name

Q27135110

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL17368931

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL17368931

Role

alias

Source

HERB_v2

Preferred

Name

ZHANKUIC ACID C

Role

alias

Source

HERB_v2

Preferred

Name

ZHANKUIC ACID C

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Zhankuic acid CNiu-Chang chih(3alpha,4alpha,5alpha,12alpha)-3,12-dihydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid(6R)-6-((3R,4S,12R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid(6R)-6-((3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid(6R)-6-[(3R,4S,12R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid(6R)-6-[(3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acidCHEBI:66505Q27135110SCHEMBL17368931

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048898

Npass

NPC328162

Tcmid

22976

Pub Chem

53318662

Tcmbank

TCMBANKIN026566TCMBANKIN035896

Itcmdb Generated

ITX-INGREDIENT-BFE2466D08AD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H42O6/c1-14(16(3)27(34)35)7-8-15(2)18-9-10-19-23-22(31)13-20-17(4)21(30)11-12-28(20,5)24(23)25(32)26(33)29(18,19)6/h15-21,26,30,33H,1,7-13H2,2-6H3,(H,34,35)/t15-,16?,17+,18-,19+,20+,21-,26+,28+,29-/m1/s1

Mol Wt

486.6490000000003

Smiles

CC1C(CCC2(C1CC(=O)C3=C2C(=O)C(C4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O)C)O

Mol Log P

4.338400000000005

In Ch Ikey

LVFHKUZOQUATIE-NIQDNRFFSA-N

Tcm Name2

Niu-Chang chih

Mol2 Path

/TCM_database/2007_3d_all/22992.mol2

Reference

4960

Num Hdonors

Drug Likeness

0.482

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)O)C)O

Canonical Smiles

CC1C(CCC2(C1CC(=O)C3=C2C(=O)C(C4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O)C)O

Herb Alias Names

ZHANKUIC ACID CCHEBI:665053alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid(3alpha,4alpha,5alpha,12alpha)-3,12-dihydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid(6R)-6-((3R,4S,12R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid(6R)-6-((3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid(6R)-6-[(3R,4S,12R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid(6R)-6-[(3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acidSCHEMBL17368931Q27135110

Molecular Weight

486.6 g/mol

Molecular Formula

C29H42O6

Molecular Formula

C29H42O6

Num Rotatable Bonds