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
- 1429
- Core Entity Id
- 4778
- Source Entity Count
- 1
- Preferred Name
- 29-nor-22-hopanol
- Name En
- Pubchem Id
- 10476918
- Smiles Canonical
- CC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)O
- Molecular Formula
- C29H50O
- Molecular Weight
- 414.7180
- Inchikey
- OZLVIJDGMACLBA-HRINYYGCSA-N
- Inchi
- InChI=1S/C29H50O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h19-24,30H,8-18H2,1-7H3/t19-,20-,21-,22?,23?,24?,26-,27-,28+,29+/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@H]1CC[C@]2([C@H]1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 7.8587
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
29-Nor-22-hopanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
29-nor-22-hopanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
29-nor-22-hopanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
29-nor-22-hopanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005096
Tcmid
15747
Pub Chem
10476918
Tcmbank
TCMBANKIN038941
Etcm Ingredient
29-Nor-22-hopanol
Itcmdb Generated
ITX-INGREDIENT-79CC75E76B10
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H50O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h19-24,30H,8-18H2,1-7H3/t19-,20-,21-,22?,23?,24?,26-,27-,28+,29+/m0/s1
Mol Wt
414.7180000000002
Smiles
CC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)O
Mol Log P
7.85870000000001
In Ch Ikey
OZLVIJDGMACLBA-HRINYYGCSA-N
Mol2 Path
/TCM_database/2007_3d_all/15756.mol2
Reference
2724
Num Hdonors
1
Drug Likeness
0.463
Num Hacceptors
1
Isomeric Smiles
C[C@@H]([C@@H]1CC[C@]2([C@H]1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)O
Canonical Smiles
CC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)O
Molecular Weight
414.390
Molecular Formula
C29H50O
Molecular Formula
C29H50O
Molecular Formula
C29H50O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.069
Quantitative Estimate Of Drug Likeness（Qed）
0.463