Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19430
- Core Entity Id
- 24778
- Source Entity Count
- 1
- Preferred Name
- Friedelane-3-one-29-ol
- Name En
- Pubchem Id
- 14108943
- Smiles Canonical
- CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)C
- Molecular Formula
- C31H52O2
- Molecular Weight
- 456.7550
- Inchikey
- VMNWCCRDCHSHJU-AQSQDIFFSA-N
- Inchi
- InChI=1S/C31H52O2/c1-25(2)24(33)10-9-21-28(5)16-18-31(8)23-19-26(3,20-32)13-14-27(23,4)15-17-30(31,7)22(28)11-12-29(21,25)6/h21-23,32H,9-20H2,1-8H3/t21-,22-,23+,26?,27+,28-,29-,30+,31-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)CO)C)C)CCC(=O)C5(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.8195
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Friedelane-3-one-29-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Friedelane-3-one-29-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Friedelane-3-one-29-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
friedelane-3-one-29-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026762
Npass
NPC103647
Tcmid
7948
Pub Chem
1410894391895429
Tcmbank
TCMBANKIN044204
Etcm Ingredient
Friedelane-3-one-29-ol
Itcmdb Generated
ITX-INGREDIENT-1D0885CFF6F4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H52O2/c1-25(2)24(33)10-9-21-28(5)16-18-31(8)23-19-26(3,20-32)13-14-27(23,4)15-17-30(31,7)22(28)11-12-29(21,25)6/h21-23,32H,9-20H2,1-8H3/t21-,22-,23+,26?,27+,28-,29-,30+,31-/m0/s1
Mol Wt
456.7550000000003
Smiles
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)C
Mol Log P
7.81950000000001
In Ch Ikey
VMNWCCRDCHSHJU-AQSQDIFFSA-N
Mol2 Path
/TCM_database/2007_3d_all/07949.mol2
Reference
4378
Num Hdonors
1
Drug Likeness
0.436
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)CO)C)C)CCC(=O)C5(C)C)C)C
Canonical Smiles
CC1(C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)C)C
Molecular Weight
442.380
Molecular Weight
442.7 g/mol
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C31H52O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.373
Quantitative Estimate Of Drug Likeness（Qed）
0.458