Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21559
- Core Entity Id
- 27149
- Source Entity Count
- 1
- Preferred Name
- Holadysamine
- Name En
- Pubchem Id
- 132602823
- Smiles Canonical
- CC(C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C)O
- Molecular Formula
- C22H35NO
- Molecular Weight
- 329.5280
- Inchikey
- XGTRFWNUPBJUPH-YSFFVJTJSA-N
- Inchi
- InChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3/t14?,16?,17-,19-,20-,21-,22+/m0/s1
- Isomeric Smiles
- CC(C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)NC)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4543
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Holadysamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Holadysamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Holadysamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
holadysamine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029454
Tcmid
9575
Pub Chem
132602823
Tcmbank
TCMBANKIN018404
Etcm Ingredient
Holadysamine
Itcmdb Generated
ITX-INGREDIENT-3D352BD5EB83
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3/t14?,16?,17-,19-,20-,21-,22+/m0/s1
Mol Wt
329.528
Smiles
CC(C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C)O
Mol Log P
4.454300000000004
In Ch Ikey
XGTRFWNUPBJUPH-YSFFVJTJSA-N
Num Hdonors
2
Drug Likeness
0.733
Num Hacceptors
2
Isomeric Smiles
CC(C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)NC)C)C)O
Canonical Smiles
CC(C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C)O
Molecular Weight
329.270
Molecular Weight
329.5 g/mol
Molecular Formula
C22H35NO
Molecular Formula
C22H35NO
Molecular Formula
C22H35NO
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.940
Quantitative Estimate Of Drug Likeness（Qed）
0.733