ITCMDBv1
IngredientID 19320

Fomitopinicacid b

C32H52O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19320
Core Entity Id
24653
Source Entity Count
1
Preferred Name
Fomitopinicacid b
Name En
Pubchem Id
11237926
Smiles Canonical
CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C(CCC(C(C)(C)O)O)C(=O)O)C)C)C
Molecular Formula
C32H52O6
Molecular Weight
532.7620
Inchikey
ZYJIVIYINCIQAB-VMLOCIKXSA-N
Inchi
InChI=1S/C32H52O6/c1-19(33)38-26-15-16-30(6)22-14-18-31(7)21(20(27(35)36)9-12-25(34)29(4,5)37)13-17-32(31,8)23(22)10-11-24(30)28(26,2)3/h20-21,24-26,34,37H,9-18H2,1-8H3,(H,35,36)/t20-,21-,24+,25+,26-,30-,31-,32+/m1/s1
Isomeric Smiles
CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)C)C
Cas Id
Ob Score
Mol Logp
6.2802
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
7
Drug Likeness
0.2630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Fomitopinic acid B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fomitopinicacid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fomitopinicacid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红缘层孔菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG YUAN CENG KONG JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Belt Polypore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,5S)-2-((2S,5R,7R,11R,14R,15R)-5-(Acetyloxy)-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-5,6-dihydroxy-6-methylheptanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,5S)-2-((2S,5R,7R,11R,14R,15R)-5-(Acetyloxy)-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-5,6-dihydroxy-6-methylheptanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5S)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-methylheptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,5S)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-methylheptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
847454-59-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
847454-59-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:212427
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:212427
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fomitopinate b
Role
alias
Source
HERB_v2
Preferred
No
Name
Fomitopinate b
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fomitopinic acid B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fomitopinic acid B
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Fomitopinic acid B红缘层孔菌HONG YUAN CENG KONG JUNRed Belt Polypore(2R,5S)-2-((2S,5R,7R,11R,14R,15R)-5-(Acetyloxy)-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-5,6-dihydroxy-6-methylheptanoate(2R,5S)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-methylheptanoic acid847454-59-5CHEBI:212427Fomitopinate b

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026638
Npass
NPC41362
Tcmid
7860
Pub Chem
11237926
Tcmbank
TCMBANKIN002057TCMBANKIN021355
Itcmdb Generated
ITX-INGREDIENT-0423E9748727

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H52O6/c1-19(33)38-26-15-16-30(6)22-14-18-31(7)21(20(27(35)36)9-12-25(34)29(4,5)37)13-17-32(31,8)23(22)10-11-24(30)28(26,2)3/h20-21,24-26,34,37H,9-18H2,1-8H3,(H,35,36)/t20-,21-,24+,25+,26-,30-,31-,32+/m1/s1
Mol Wt
532.7620000000003
Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C(CCC(C(C)(C)O)O)C(=O)O)C)C)C
Mol Log P
6.280200000000009
In Ch Ikey
ZYJIVIYINCIQAB-VMLOCIKXSA-N
Tcm Name
红缘层孔菌
Tcm Name2
HONG YUAN CENG KONG JUN
Mol2 Path
/TCM_database/2007_3d_all/07861.mol2
Reference
4798
Num Hdonors
3
Tcm Name En
Red Belt Polypore
Drug Likeness
0.263
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)C)C
Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C(CCC(C(C)(C)O)O)C(=O)O)C)C)C
Herb Alias Names
Fomitopinic acid B(2R,5S)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-6-methylheptanoic acidFomitopinate b(2R,5S)-2-((2S,5R,7R,11R,14R,15R)-5-(Acetyloxy)-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-5,6-dihydroxy-6-methylheptanoate(2R,5S)-2-((3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-5,6-dihydroxy-6-methylheptanoic acid(2R,5S)-2-[(2S,5R,7R,11R,14R,15R)-5-(Acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-5,6-dihydroxy-6-methylheptanoateCHEBI:212427847454-59-5
Molecular Weight
532.8 g/mol
Molecular Formula
C32H52O6
Molecular Formula
C32H52O6
Num Rotatable Bonds
7