Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29675
- Core Entity Id
- 36168
- Source Entity Count
- 1
- Preferred Name
- Phlegmanol e
- Name En
- Pubchem Id
- 101316830
- Smiles Canonical
- CC1(C2CCC3(C=C4CCC5C(C4CCC3C2(CCC1O)C)(CCC(C5(C)CO)O)C)C)C
- Molecular Formula
- C30H50O3
- Molecular Weight
- 458.7270
- Inchikey
- VMAOLWBJAVJTQB-OSSPJRFOSA-N
- Inchi
- InChI=1S/C30H50O3/c1-26(2)21-11-14-27(3)17-19-7-9-23-28(4,15-13-25(33)30(23,6)18-31)20(19)8-10-22(27)29(21,5)16-12-24(26)32/h17,20-25,31-33H,7-16,18H2,1-6H3/t20-,21-,22-,23+,24-,25+,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]([C@]5(C)CO)O)C)(CC[C@@H](C3(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.1121
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlegmanol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phlegmanol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phlegmanol e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039552
Npass
NPC143808
Tcmid
17137
Pub Chem
101316830
Tcmbank
TCMBANKIN042487
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O3/c1-26(2)21-11-14-27(3)17-19-7-9-23-28(4,15-13-25(33)30(23,6)18-31)20(19)8-10-22(27)29(21,5)16-12-24(26)32/h17,20-25,31-33H,7-16,18H2,1-6H3/t20-,21-,22-,23+,24-,25+,27-,28+,29-,30+/m0/s1
Mol Wt
458.7270000000003
Smiles
CC1(C2CCC3(C=C4CCC5C(C4CCC3C2(CCC1O)C)(CCC(C5(C)CO)O)C)C)C
Mol Log P
6.112100000000009
In Ch Ikey
VMAOLWBJAVJTQB-OSSPJRFOSA-N
Mol2 Path
/TCM_database/2007_3d_all/17151.mol2
Reference
2987
Num Hdonors
3
Drug Likeness
0.415
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]([C@]5(C)CO)O)C)(CC[C@@H](C3(C)C)O)C
Canonical Smiles
CC1(C2CCC3(C=C4CCC5C(C4CCC3C2(CCC1O)C)(CCC(C5(C)CO)O)C)C)C
Molecular Weight
458.7 g/mol
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Num Rotatable Bonds
1