Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52753
- Core Entity Id
- 95764
- Source Entity Count
- 1
- Preferred Name
- 3β,21β-dihydroxyserrat-14-en-29-ol
- Name En
- Pubchem Id
- Smiles Canonical
- CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2OC2(C(=O)O)CC(O)C(NC(=O)CO)C(C(O)C(O)CO)O2)OC(CO)C(O)C1OC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
- Molecular Formula
- C37H62N2O33S
- Molecular Weight
- 1094.3000
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -13.6317
- Num H Donors
- 20
- Num H Acceptors
- 31
- Num Rotatable Bonds
- 21
- Drug Likeness
- Polar Surface Area
- 565.8500
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3β,21β-Dihydroxyserrat-14-en-29-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3β,21β-dihydroxyserrat-14-en-29-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN047938
Etcm Ingredient
3β,21β-Dihydroxyserrat-14-en-29-ol
Itcmdb Generated
ITX-INGREDIENT-60E29970AE0A
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)CO)O)C(=O)O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)OC5C(C(C(C(O5)CO)O)OS(=O)(=O)O)O
Mol2 Path
/TCM_database/2007_3d_all/06121.mol2
Reference
4729
Molecular Weight
1094.300
Molecular Formula
C37H62N2O33S
Molecular Formula
C37H62N2O33S
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.047