ITCMDBv1
IngredientID 29568

Pfaffic acid

C29H44O3

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Herb: 9Ingredient: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29568
Core Entity Id
36049
Source Entity Count
1
Preferred Name
Pfaffic acid
Name En
Pubchem Id
441936
Smiles Canonical
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CC5C6(CCC5(C4C6)C(=O)O)C)C)C)C
Molecular Formula
C29H44O3
Molecular Weight
440.6680
Inchikey
AXDBORJNOUXIBC-FZVIGMKHSA-N
Inchi
InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1
Isomeric Smiles
C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3C2)C)C(=O)O
Cas Id
Ob Score
Mol Logp
6.4534
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.4600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Pfaffic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pfaffic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pfaffic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pfaffic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pfaffic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,4R,5R,6S,8S,10R,14R,15R,18S,20R)-18-Hydroxy-1,2,8,15,19,19-hexamethylhexacyclo(12.8.0.0,.0,.0,.0,)docos-11-ene-6-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4R,5R,6S,8S,10R,14R,15R,18S,20R)-18-Hydroxy-1,2,8,15,19,19-hexamethylhexacyclo(12.8.0.0,.0,.0,.0,)docos-11-ene-6-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo(12.8.0.02,11.04,8.05,10.015,20)docos-11-ene-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
86432-14-6
Role
alias
Source
TCMBank
Preferred
No
Name
86432-14-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
86432-14-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BYQ
Role
alias
Source
TCMBank
Preferred
No
Name
C08965
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08965
Role
alias
Source
HERB_v2
Preferred
No
Name
C08965
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8036
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8036
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8036
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10964189
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10964189
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90331678
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331678
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90331678
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0106250001
Role
alias
Source
TCMBank
Preferred
No
Name
Pfaffic acid
Role
alias
Source
TCMBank
Preferred
No
Name
巴西人参;山前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA XI REN SHEN;SHAN QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mountain Parsley
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2S,4R,5R,6S,8S,10R,14R,15R,18S,20R)-18-Hydroxy-1,2,8,15,19,19-hexamethylhexacyclo(12.8.0.0,.0,.0,.0,)docos-11-ene-6-carboxylate(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo(12.8.0.02,11.04,8.05,10.015,20)docos-11-ene-5-carboxylic acid(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid86432-14-6AC1L9BYQC08965CHEBI:8036DTXCID10964189DTXSID90331678LMPR0106250001巴西人参;山前胡BA XI REN SHEN;SHAN QIAN HUMountain Parsley

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039387
Tcmid
31775
Sym Map
SMIT19416
Pub Chem
441936
Tcmbank
TCMBANKIN001459TCMBANKIN053933
Etcm Ingredient
Pfaffic acid
Itcmdb Generated
ITX-INGREDIENT-E371CB05167BITX-INGREDIENT-30A4E6E60732

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1
Mol Wt
440.6680000000002
Smiles
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CC5C6(CCC5(C4C6)C(=O)O)C)C)C)C
Mol Log P
6.453400000000007
Version
v1,v2
In Ch Ikey
AXDBORJNOUXIBC-FZVIGMKHSA-N
Suppress
0
Tcm Name
巴西人参;山前胡
Tcm Name2
BA XI REN SHEN;SHAN QIAN HU
Mol2 Path
/TCM_database/2003_3d_all/6748.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Mountain Parsley
Drug Likeness
0.46
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3C2)C)C(=O)O
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CC5C6(CCC5(C4C6)C(=O)O)C)C)C)C
Herb Alias Names
86432-14-6(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acidDTXSID90331678(1R,2S,4R,5R,6S,8S,10R,14R,15R,18S,20R)-18-Hydroxy-1,2,8,15,19,19-hexamethylhexacyclo(12.8.0.0,.0,.0,.0,)docos-11-ene-6-carboxylate(1R,2S,4R,5R,6S,8S,10R,14R,15R,18S,20R)-18-Hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.0,.0,.0,.0,]docos-11-ene-6-carboxylate(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo(12.8.0.02,11.04,8.05,10.015,20)docos-11-ene-5-carboxylic acidC08965CHEBI:8036DTXCID10964189
Molecular Weight
440.330
Molecular Weight
440.7 g/mol
Molecular Formula
C29H44O3
Molecular Formula
C29H44O3
Molecular Formula
C29H44O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.787
Quantitative Estimate Of Drug Likeness（Qed）
0.460