ITCMDBv1
IngredientID 30497

Poricoic acid dm

C32H48O6

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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30497
Core Entity Id
37084
Source Entity Count
1
Preferred Name
Poricoic acid dm
Name En
Pubchem Id
44424830
Smiles Canonical
C(=C([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C2C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C(O[H])=O)C([H])([H])C([H])([H])C(=C([H])[H])C(O[H])(C([H])([H])[H])C([H])([H]) [H])[C@]([H])(O[H])C3([H])[H])[C@]23C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(OC([H])([H])[H])=O
Molecular Formula
C32H48O6
Molecular Weight
528.7300
Inchikey
BLNBMYVNDVNBFI-CPCIMIGGSA-N
Inchi
InChI=1S/C32H48O6/c1-19(2)22-12-13-24-23(30(22,6)16-15-26(34)38-9)14-17-31(7)27(25(33)18-32(24,31)8)21(28(35)36)11-10-20(3)29(4,5)37/h13-14,21-22,25,27,33,37H,1,3,10-12,15-18H2,2,4-9H3,(H,35,36)/t21-,22+,25-,27+,30+,31-,32+/m1/s1
Isomeric Smiles
CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)OC
Cas Id
151200-91-8
Ob Score
29.3180
Mol Logp
5.9999
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
10
Drug Likeness
0.2370
Polar Surface Area
104.0000
Molecular Volume
388.0000
Alogp
5.0000

Names

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

Name
Poricoic Acid Dm
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Poricoic acid DM
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Poricoic acid dm
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Poricoic acid dm
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
poricoic acid DM
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Poria cocos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-((2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta(a)naphthalen-3-yl)-6-hydroxy-6-methyl-5-methylideneheptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-((2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta(a)naphthalen-3-yl)-6-hydroxy-6-methyl-5-methylideneheptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
151200-91-8
Role
alias
Source
HERB_v2
Preferred
No
Name
151200-91-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1078556
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1078556
Role
alias
Source
itcmdb_public
Preferred
No
Name
poricoic acid dm
Role
alias
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

茯苓Poria cocos(2R)-2-((2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta(a)naphthalen-3-yl)-6-hydroxy-6-methyl-5-methylideneheptanoic acid151200-91-8CHEMBL10785564.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
151200-91-8
Herb
HBIN040578
Npass
NPC7165
Tcmid
1771233121
Tcmsp
MOL000294
Sym Map
SMIT02925SMIT17294
Tcm Id
1670
Pub Chem
4442483046882757
Tcmbank
TCMBANKIN046347
Etcm Ingredient
Poricoic acid DM
Itcmdb Generated
ITX-INGREDIENT-7EA286FBFEB3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
5
In Ch I
InChI=1S/C32H48O6/c1-19(2)22-12-13-24-23(30(22,6)16-15-26(34)38-9)14-17-31(7)27(25(33)18-32(24,31)8)21(28(35)36)11-10-20(3)29(4,5)37/h13-14,21-22,25,27,33,37H,1,3,10-12,15-18H2,2,4-9H3,(H,35,36)/t21-,22+,25-,27+,30+,31-,32+/m1/s1
Mol Wt
528.7300000000004
Cas Id
151200-91-8
Smiles
C(=C([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C2C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C(O[H])=O)C([H])([H])C([H])([H])C(=C([H])[H])C(O[H])(C([H])([H])[H])C([H])([H]) [H])[C@]([H])(O[H])C3([H])[H])[C@]23C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(OC([H])([H])[H])=O
37 Flag
37
C Count
32
Mol Log P
5.999900000000008
N Count
0
O Count
6
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
BLNBMYVNDVNBFI-CPCIMIGGSA-N
Ob Score
29.31829.31838229.31838206
Suppress
0
Tcm Name
茯苓
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/poricoic acid DM.mol2
Reference
3288
Num Hdonors
3
Tcm Name En
Poria cocos
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
3
Drug Likeness
0.237
Num Hacceptors
5
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Isomeric Smiles
CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)OC
Molecule Weight
528.8
Num H Acceptors
6
Canonical Smiles
CC(=C)C1CC=C2C(=CCC3(C2(CC(C3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)C1(C)CCC(=O)OC
Herb Alias Names
(2R)-2-((2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta(a)naphthalen-3-yl)-6-hydroxy-6-methyl-5-methylideneheptanoic acid(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acidCHEMBL1078556151200-91-8
Molecular Weight
528.350
Molecular Volume
388
Molecular Weight
529
Molecular Formula
C32H48O6
Molecular Formula
C32H48O6
Molecular Formula
C32H48O6
Num Rotatable Bonds
10
Num Rotatable Bonds
11
Molecular Polar Surface Area
104
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.237