ITCMDBv1
IngredientID 25740

Maytenoicacid

C30H48O3

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25740
Core Entity Id
31806
Source Entity Count
1
Preferred Name
Maytenoicacid
Name En
Pubchem Id
129317347
Smiles Canonical
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C
Molecular Formula
C30H48O3
Molecular Weight
456.7110
Inchikey
WHWHDGKOSUKYOV-GDXNDQEESA-N
Inchi
InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1
Isomeric Smiles
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C
Cas Id
Ob Score
Mol Logp
7.5217
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.4440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Polpunonic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Maytenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maytenoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maytenoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maytenonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maytenonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polpunonic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polpunonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polpunonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
maytenonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2r,4as,6ar,6bs,8as,9r,12as,12bs,14as,14br)-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxodocosahydropicene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2r,4as,6ar,6bs,8as,9r,12as,12bs,14as,14br)-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxodocosahydropicene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-oxofriedelan-29-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-oxofriedelan-29-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
33600-93-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
33600-93-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66769
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66769
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL458132
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL458132
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90955232
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90955232
Role
alias
Source
HERB_v2
Preferred
No
Name
Maytenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Maytenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maytenonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maytenonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Polpunonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Polpunonic acid
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Polpunonic AcidMaytenoic acidMaytenonic acid(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid(2r,4as,6ar,6bs,8as,9r,12as,12bs,14as,14br)-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxodocosahydropicene-2-carboxylic acid3-oxofriedelan-29-oic acid33600-93-0CHEBI:66769CHEMBL458132DTXSID90955232

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005289HBIN005291HBIN034586HBIN034587HBIN040394
Npass
NPC277924NPC31187
Tcmid
1361732996329974000440005
Sym Map
SMIT26189
Pub Chem
129317347169521343427
Tcmbank
TCMBANKIN021766TCMBANKIN060139
Itcmdb Generated
ITX-INGREDIENT-614F6E7BBD9AITX-INGREDIENT-D43CCB733FFD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1
Mol Wt
456.7110000000003
Smiles
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C
Mol Log P
7.521700000000009
Version
v2
In Ch Ikey
WHWHDGKOSUKYOV-GDXNDQEESA-N
Suppress
0
Tcm Name
索拉姆
Tcm Name2
SUO LA MU
Mol2 Path
/TCM_database/2007_3d_all/13624.mol2
Reference
4378
Num Hdonors
1
Tcm Name En
Prinos-like Salacia
Drug Likeness
0.444
Num Hacceptors
2
Isomeric Smiles
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C
Canonical Smiles
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C
Herb Alias Names
Polpunonic acid33600-93-0Maytenonic acidMaytenoic acid(2r,4as,6ar,6bs,8as,9r,12as,12bs,14as,14br)-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxodocosahydropicene-2-carboxylic acidCHEMBL458132(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acidCHEBI:667693-oxofriedelan-29-oic acidDTXSID90955232
Molecular Weight
456.7 g/mol
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
1