IngredientID 37184

Zhankuicacid a

C29H40O5

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37184
Core Entity Id: 44534
Source Entity Count: 1
Preferred Name: Zhankuicacid a
Name En
Pubchem Id: 10004842
Smiles Canonical: CC1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C
Molecular Formula: C29H40O5
Molecular Weight: 468.6340
Inchikey: DVORYMAGXQGBQK-QCMFUGJUSA-N
Inchi: InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21+,28+,29-/m1/s1
Isomeric Smiles: C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C
Cas Id
Ob Score
Mol Logp: 5.5758
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 6
Drug Likeness: 0.5140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Zhankuic acid A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Zhankuicacid a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Zhankuicacid a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Niu-Chang chih

Role

TCM_name2

Source

TCMBank

Preferred

Name

(4alpha,5alpha)-4-Methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(4alpha,5alpha)-4-Methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

(6R)-2-methyl-3-methylidene-6-((4S)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)heptanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(6R)-2-methyl-3-methylidene-6-((4S)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)heptanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

173327-15-6

Role

alias

Source

HERB_v2

Preferred

Name

173327-15-6

Role

alias

Source

itcmdb_public

Preferred

Name

4-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

4-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66503

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66503

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1644789

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1644789

Role

alias

Source

HERB_v2

Preferred

Name

ZHANKUIC ACID A

Role

alias

Source

HERB_v2

Preferred

Name

ZHANKUIC ACID A

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Zhankuic acid ANiu-Chang chih(4alpha,5alpha)-4-Methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid(6R)-2-methyl-3-methylidene-6-((4S)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)heptanoic acid(6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid173327-15-64-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid4alpha-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acidCHEBI:66503CHEMBL1644789

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048896

Npass

NPC94531

Tcmid

22974

Pub Chem

10004842

Tcmbank

TCMBANKIN011572TCMBANKIN029714

Itcmdb Generated

ITX-INGREDIENT-E6AA18F15666

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21+,28+,29-/m1/s1

Mol Wt

468.6340000000003

Smiles

CC1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C

Mol Log P

5.575800000000005

In Ch Ikey

DVORYMAGXQGBQK-QCMFUGJUSA-N

Tcm Name2

Niu-Chang chih

Mol2 Path

/TCM_database/2007_3d_all/22990.mol2

Reference

4960

Num Hdonors

Drug Likeness

0.514

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C

Canonical Smiles

CC1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C

Herb Alias Names

ZHANKUIC ACID ACHEBI:66503173327-15-6CHEMBL1644789(6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid4-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid4alpha-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid(4alpha,5alpha)-4-Methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid(6R)-2-methyl-3-methylidene-6-((4S)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)heptanoic acid(6R)-2-methyl-3-methylidene-6-((4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)heptanoic acid

Molecular Weight

468.6 g/mol

Molecular Formula

C29H40O5

Molecular Formula

C29H40O5

Num Rotatable Bonds