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
- 10442
- Core Entity Id
- 14768
- Source Entity Count
- 1
- Preferred Name
- Alpha-polypodatetraene
- Name En
- Pubchem Id
- 11304437
- Smiles Canonical
- CC(=CCCC(=CCCC(=CCCC1C(=C)CCC2C1(CCCC2(C)C)C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- IPRRCLUFQNXFGA-XXPUDMTESA-N
- Inchi
- InChI=1S/C30H50/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-18-27-26(5)19-20-28-29(6,7)21-12-22-30(27,28)8/h13,15,17,27-28H,5,9-12,14,16,18-22H2,1-4,6-8H3/b24-15+,25-17+/t27-,28-,30+/m0/s1
- Isomeric Smiles
- CC(=CCC/C(=C/CC/C(=C/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.9846
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-polypodatetraene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-polypodatetraene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015658
Npass
NPC297075
Tcmid
17646
Pub Chem
11304437
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-18-27-26(5)19-20-28-29(6,7)21-12-22-30(27,28)8/h13,15,17,27-28H,5,9-12,14,16,18-22H2,1-4,6-8H3/b24-15+,25-17+/t27-,28-,30+/m0/s1
Mol Wt
410.7300000000002
Mol Log P
9.984599999999995
In Ch Ikey
IPRRCLUFQNXFGA-XXPUDMTESA-N
Num Hdonors
0
Drug Likeness
0.332
Num Hacceptors
0
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C)/C)C
Canonical Smiles
CC(=CCCC(=CCCC(=CCCC1C(=C)CCC2C1(CCCC2(C)C)C)C)C)C
Molecular Formula
C30H50
Num Rotatable Bonds
9