Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29677
- Core Entity Id
- 36170
- Source Entity Count
- 1
- Preferred Name
- Phlegmaric acid
- Name En
- Pubchem Id
- 101316831
- Smiles Canonical
- CC1(C2CCC3=CC4(CCC5C(C4CCC3C2(CCC1O)C)(CCC(C5(C)C(=O)O)O)C)C)C
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- UCBRMUIDZFUDIJ-KBUITVGKSA-N
- Inchi
- InChI=1S/C30H48O4/c1-26(2)20-9-7-18-17-27(3)14-11-22-29(5,16-13-24(32)30(22,6)25(33)34)21(27)10-8-19(18)28(20,4)15-12-23(26)31/h17,19-24,31-32H,7-16H2,1-6H3,(H,33,34)/t19-,20-,21-,22+,23+,24+,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)(CC[C@H]([C@]3(C)C(=O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.2044
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlegmaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phlegmaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phlegmaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phlegmaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phlegmaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phlegmaricacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
phlegmaricacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039554
Npass
NPC69314
Tcmid
171393464138601
Sym Map
SMIT26095
Pub Chem
101316831
Tcmbank
TCMBANKIN038081
Etcm Ingredient
phlegmaric acid
Itcmdb Generated
ITX-INGREDIENT-4F3EFAF996DFITX-INGREDIENT-F8AF5A4EE3F4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O4/c1-26(2)20-9-7-18-17-27(3)14-11-22-29(5,16-13-24(32)30(22,6)25(33)34)21(27)10-8-19(18)28(20,4)15-12-23(26)31/h17,19-24,31-32H,7-16H2,1-6H3,(H,33,34)/t19-,20-,21-,22+,23+,24+,27-,28+,29+,30+/m0/s1
Mol Wt
472.7100000000003
Smiles
CC1(C2CCC3=CC4(CCC5C(C4CCC3C2(CCC1O)C)(CCC(C5(C)C(=O)O)O)C)C)C
Mol Log P
6.204400000000008
Version
v2
In Ch Ikey
UCBRMUIDZFUDIJ-KBUITVGKSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/17153.mol2
Reference
2987
Num Hdonors
3
Drug Likeness
0.397
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)(CC[C@H]([C@]3(C)C(=O)O)O)C
Canonical Smiles
CC1(C2CCC3=CC4(CCC5C(C4CCC3C2(CCC1O)C)(CCC(C5(C)C(=O)O)O)C)C)C
Molecular Weight
472.360
Molecular Weight
472.7 g/mol
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.397