ITCMDBv1
IngredientID 37185

Zhankuicacid b

C29H42O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37185
Core Entity Id
44535
Source Entity Count
1
Preferred Name
Zhankuicacid b
Name En
Pubchem Id
53323940
Smiles Canonical
CC1C(CCC2(C1CC(=O)C3=C2C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)C)O
Molecular Formula
C29H42O5
Molecular Weight
470.6500
Inchikey
TXEJUZMIQVTZHO-JNXQNPAGSA-N
Inchi
InChI=1S/C29H42O5/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/h16-22,30H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21+,22-,28+,29-/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)C)O
Cas Id
Ob Score
Mol Logp
5.3676
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.5090
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Zhankuicacid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zhankuicacid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
zhankuicacid b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,6R)-6-((2S,5R,6S,7S,11R,14R,15R)-5-Hydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methyl-3-methylideneheptanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,6R)-6-((2S,5R,6S,7S,11R,14R,15R)-5-Hydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methyl-3-methylideneheptanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3alpha,4alpha,5alpha)-3-Hydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3alpha,4alpha,5alpha)-3-Hydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-6-((3R,4S)-3-hydroxy-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
No
Name
(6R)-6-((3R,4S)-3-hydroxy-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
No
Name
(6R)-6-((3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-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
No
Name
(6R)-6-((3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-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
No
Name
3alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66504
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66504
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1644790
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1644790
Role
alias
Source
HERB_v2
Preferred
No
Name
ZHANKUIC ACID B
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZHANKUIC ACID B
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,6R)-6-((2S,5R,6S,7S,11R,14R,15R)-5-Hydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methyl-3-methylideneheptanoate(3alpha,4alpha,5alpha)-3-Hydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid(6R)-6-((3R,4S)-3-hydroxy-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,13R,14R,17R)-3-hydroxy-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-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acidCHEBI:66504CHEMBL1644790ZHANKUIC ACID B

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048897
Npass
NPC166906
Tcmid
22975
Pub Chem
53323940
Tcmbank
TCMBANKIN003132

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H42O5/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/h16-22,30H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21+,22-,28+,29-/m1/s1
Mol Wt
470.6500000000003
Smiles
CC1C(CCC2(C1CC(=O)C3=C2C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)C)O
Mol Log P
5.367600000000007
In Ch Ikey
TXEJUZMIQVTZHO-JNXQNPAGSA-N
Num Hdonors
2
Drug Likeness
0.509
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)C)O
Canonical Smiles
CC1C(CCC2(C1CC(=O)C3=C2C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)C)O
Herb Alias Names
ZHANKUIC ACID BCHEBI:66504CHEMBL16447903alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid(3alpha,4alpha,5alpha)-3-Hydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid(2S,6R)-6-((2S,5R,6S,7S,11R,14R,15R)-5-Hydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methyl-3-methylideneheptanoate(2S,6R)-6-[(2S,5R,6S,7S,11R,14R,15R)-5-Hydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate(6R)-6-((3R,4S)-3-hydroxy-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,13R,14R,17R)-3-hydroxy-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)-3-hydroxy-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
Molecular Weight
470.6 g/mol
Molecular Formula
C29H42O5
Molecular Formula
C29H42O5
Num Rotatable Bonds
6