Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38371
- Core Entity Id
- 64165
- Source Entity Count
- 1
- Preferred Name
- (13e,17e)-polypoda-7,13,17,21-tetraen-3beta-ol
- Name En
- Pubchem Id
- 5320666
- Smiles Canonical
- CC1=CCC2C(C(CCC2(C1CCC=C(C)CCC=C(C)CCC=C(C)C)C)O)(C)C
- Molecular Formula
- C30H50O
- Molecular Weight
- 426.7290
- Inchikey
- BPGVNJWOXOAFIV-GXWZOSKSSA-N
- Inchi
- InChI=1S/C30H50O/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-25(5)18-19-27-29(6,7)28(31)20-21-30(26,27)8/h12,14,16,18,26-28,31H,9-11,13,15,17,19-21H2,1-8H3/b23-14+,24-16+/t26?,27?,28-,30+/m0/s1
- Isomeric Smiles
- CC1=CCC2[C@@](C1CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)(CC[C@@H](C2(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 8.9554
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(13E,17E)-Polypoda-7,13,17,21-tetraen-3-beta-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(13e,17e)-polypoda-7,13,17,21-tetraen-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(13e,17e)-polypoda-7,13,17,21-tetraen-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(13E,17E)-Polypoda-7,13,17,21-tetraen-3-beta-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001230
Tcmid
17647
Pub Chem
5320666
Etcm Ingredient
(13E,17E)-Polypoda-7,13,17,21-tetraen-3-beta-ol
Itcmdb Generated
ITX-INGREDIENT-A92FC6F9A815
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-25(5)18-19-27-29(6,7)28(31)20-21-30(26,27)8/h12,14,16,18,26-28,31H,9-11,13,15,17,19-21H2,1-8H3/b23-14+,24-16+/t26?,27?,28-,30+/m0/s1
Mol Wt
426.7290000000002
Mol Log P
8.955400000000001
In Ch Ikey
BPGVNJWOXOAFIV-GXWZOSKSSA-N
Num Hdonors
1
Drug Likeness
0.365
Num Hacceptors
1
Isomeric Smiles
CC1=CCC2[C@@](C1CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)(CC[C@@H](C2(C)C)O)C
Canonical Smiles
CC1=CCC2C(C(CCC2(C1CCC=C(C)CCC=C(C)CCC=C(C)C)C)O)(C)C
Molecular Weight
426.390
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.989
Quantitative Estimate Of Drug Likeness（Qed）
0.365