Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 2Target: 3Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30489
- Core Entity Id
- 37076
- Source Entity Count
- 1
- Preferred Name
- Poricoic acid a
- Name En
- Pubchem Id
- 5471851
- 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([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(O[H])=O
- Molecular Formula
- C31H46O5
- Molecular Weight
- 498.7040
- Inchikey
- KVAQLXUMUVEKGR-SMFZDKLCSA-N
- Inchi
- InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
- Isomeric Smiles
- CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O
- Cas Id
- 137551-38-3
- Ob Score
- 30.6069
- Mol Logp
- 6.7966
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2880
- Polar Surface Area
- 95.0000
- Molecular Volume
- 369.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Poricoic Acid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Poricoic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Poricoic acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Poricoic acid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
poricoic acid A
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)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta(a)naphthalen-3-yl)-6-methyl-5-methylideneheptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-6-methyl-5-methylidene-heptanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-5-isopropyl-hex-5-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-6-methyl-5-methylene-heptanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-Carboxy-ethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-benz[e]inden-3-yl]-6-methyl-5-methylene-heptanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
137551-38-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
137551-38-3
Role
alias
Source
HERB_v2
Preferred
No
Name
16.alpha.-Hydroxy-3,4-seco-24-methyllanosta-4(28),7,9(11),24(24(sup 1))-tetraene-3,21-dioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS113410
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:68353
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68353
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL461483
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL461483
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_039753
Role
alias
Source
TCMBank
Preferred
No
Name
NSC715080
Role
alias
Source
TCMBank
Preferred
No
Name
Poricoic acid A(F)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Poricoic acid A(F)
Role
alias
Source
HERB_v2
Preferred
No
Name
PoricoicacidA
Role
alias
Source
HERB_v2
Preferred
No
Name
PoricoicacidA
Role
alias
Source
itcmdb_public
Preferred
No
Name
poricoicacid a
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)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta(a)naphthalen-3-yl)-6-methyl-5-methylideneheptanoic acid(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-6-methyl-5-methylidene-heptanoic acid(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-5-isopropyl-hex-5-enoic acid(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[h]naphthalen-3-yl]-6-methyl-5-methylene-heptanoic acid(R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-Carboxy-ethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-benz[e]inden-3-yl]-6-methyl-5-methylene-heptanoic acid137551-38-316.alpha.-Hydroxy-3,4-seco-24-methyllanosta-4(28),7,9(11),24(24(sup 1))-tetraene-3,21-dioic acidAIDS113410CHEBI:68353CHEMBL461483NCI60_039753NSC715080Poricoic acid A(F)PoricoicacidAporicoicacid a4.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
137551-38-3
Herb
HBIN040570
Npass
NPC48866
Tcmid
1770831829
Tcmsp
MOL000290
Sym Map
SMIT02921SMIT17290
Tcm Id
1674
Pub Chem
5471851
Tcmbank
TCMBANKIN036887
Etcm Ingredient
Poricoic acid A
Itcmdb Generated
ITX-INGREDIENT-7D16CEDCB351
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
Mol Wt
498.7040000000003
Cas Id
137551-38-3
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([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(O[H])=O
37 Flag
37
C Count
31
Mol Log P
6.796600000000008
N Count
0
O Count
5
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KVAQLXUMUVEKGR-SMFZDKLCSA-N
Ob Score
30.60694630.6069461930.607
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 A.mol2
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
0.288
Num Hacceptors
3
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Isomeric Smiles
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O
Molecule Weight
498.77
Num H Acceptors
5
Canonical Smiles
CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O
Herb Alias Names
137551-38-3Poricoic acid A(F)CHEBI:68353(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acidPoricoicacidA(2R)-2-((2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta(a)naphthalen-3-yl)-6-methyl-5-methylideneheptanoic acid(2R)-2-((2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta(a)naphthalen-3-yl)-6-methyl-5-methylideneheptanoic acidCHEMBL461483
Molecular Weight
498.330
Molecular Volume
369
Molecular Weight
499
Molecular Formula
C31H46O5
Molecular Formula
C31H46O5
Molecular Formula
C31H46O5
Num Rotatable Bonds
10
Num Rotatable Bonds
10
Molecular Polar Surface Area
95
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.288