Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29672
- Core Entity Id
- 36165
- Source Entity Count
- 1
- Preferred Name
- Phlegmanol a
- Name En
- Pubchem Id
- 11399295
- Smiles Canonical
- CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC(=O)CCC6=CC(=C(C=C6)O)O)C)C)O)(C)C)C)C
- Molecular Formula
- C39H58O5
- Molecular Weight
- 606.8880
- Inchikey
- LRDNGJPHSOZKDQ-WQTAACKQSA-N
- Inchi
- InChI=1S/C39H58O5/c1-35(2)29-13-10-25-23-37(5)19-16-30-36(3,4)33(44-34(43)15-9-24-8-12-27(40)28(41)22-24)18-21-39(30,7)31(37)14-11-26(25)38(29,6)20-17-32(35)42/h8,10,12,22,26,29-33,40-42H,9,11,13-21,23H2,1-7H3/t26-,29-,30-,31-,32-,33-,37-,38+,39-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CCC6=CC(=C(C=C6)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 8.7346
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlegmanol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phlegmanol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phlegmanol a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039549
Tcmid
17134
Pub Chem
11399295
Tcmbank
TCMBANKIN044896
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H58O5/c1-35(2)29-13-10-25-23-37(5)19-16-30-36(3,4)33(44-34(43)15-9-24-8-12-27(40)28(41)22-24)18-21-39(30,7)31(37)14-11-26(25)38(29,6)20-17-32(35)42/h8,10,12,22,26,29-33,40-42H,9,11,13-21,23H2,1-7H3/t26-,29-,30-,31-,32-,33-,37-,38+,39-/m0/s1
Mol Wt
606.8880000000005
Smiles
CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC(=O)CCC6=CC(=C(C=C6)O)O)C)C)O)(C)C)C)C
Mol Log P
8.734600000000004
In Ch Ikey
LRDNGJPHSOZKDQ-WQTAACKQSA-N
Mol2 Path
/TCM_database/2007_3d_all/17148.mol2
Reference
3200, 2987
Num Hdonors
3
Drug Likeness
0.181
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CCC6=CC(=C(C=C6)O)O)C
Canonical Smiles
CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC(=O)CCC6=CC(=C(C=C6)O)O)C)C)O)(C)C)C)C
Molecular Weight
606.9 g/mol
Molecular Formula
C39H58O5
Molecular Formula
C39H58O5
Num Rotatable Bonds
4