Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30407
- Core Entity Id
- 36984
- Source Entity Count
- 1
- Preferred Name
- Polyporenicacid c
- Name En
- Pubchem Id
- 44152250
- Smiles Canonical
- C([H])([H])([H])C([H])(C(C([H])([H])C([H])([H])[C@@]([H])(C(O[H])=O)[C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])=C2C3=C([H])C([H])([H])[C@]4([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(C4(C( [H])([H])[H])C([H])([H])[H])=O)[C@@]3(C([H])([H])[H])C([H])([H])[C@@]1([H])O[H])=C([H])[H])C([H])([H])[H]
- Molecular Formula
- C31H46O4
- Molecular Weight
- 482.7050
- Inchikey
- KPKYWYZPIVAHKU-BKJJJIJSSA-N
- Inchi
- InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,32H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23+,24?,26-,29+,30+,31-/m0/s1
- Isomeric Smiles
- CC(C)C(=C)CC[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.7448
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4110
- Polar Surface Area
- 75.0000
- Molecular Volume
- 367.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polyporenic acid C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polyporenicacid C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polyporenicacid c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polyporenicacid c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
polyporenic acid C
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
16-Hydroxy-24-methylidene-3-oxolanosta-7,9(11)-dien-21-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-Hydroxy-24-methylidene-3-oxolanosta-7,9(11)-dien-21-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20963587
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20963587
Role
alias
Source
HERB_v2
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.
Polyporenic acid C茯苓Poria cocos16-Hydroxy-24-methylidene-3-oxolanosta-7,9(11)-dien-21-oic acidDTXSID209635874.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.
Herb
HBIN040474
Npass
NPC192901
Tcmid
1765031825
Sym Map
SMIT17273SMIT19440
Pub Chem
44152250
Tcmbank
TCMBANKIN025802
Etcm Ingredient
Polyporenic acid C
Itcmdb Generated
ITX-INGREDIENT-AFD47E7DEE85ITX-INGREDIENT-C86938457001
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,32H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23+,24?,26-,29+,30+,31-/m0/s1
Mol Wt
482.7050000000003
Smiles
C([H])([H])([H])C([H])(C(C([H])([H])C([H])([H])[C@@]([H])(C(O[H])=O)[C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])=C2C3=C([H])C([H])([H])[C@]4([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(C4(C(
[H])([H])[H])C([H])([H])[H])=O)[C@@]3(C([H])([H])[H])C([H])([H])[C@@]1([H])O[H])=C([H])[H])C([H])([H])[H]
37 Flag
37
C Count
31
Mol Log P
6.744800000000008
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KPKYWYZPIVAHKU-BKJJJIJSSA-N
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/polyporenic acid C.mol2
Num Hdonors
2
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
2
Drug Likeness
0.411
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=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O
Num H Acceptors
4
Canonical Smiles
CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O
Herb Alias Names
DTXSID2096358716-Hydroxy-24-methylidene-3-oxolanosta-7,9(11)-dien-21-oic acid
Molecular Weight
482.340
Molecular Volume
367
Molecular Weight
483
Molecular Formula
C31H46O4
Molecular Formula
C31H46O4
Molecular Formula
C31H46O4
Num Rotatable Bonds
6
Num Rotatable Bonds
6
Molecular Polar Surface Area
75
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.411