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
- 18106
- Core Entity Id
- 23301
- Source Entity Count
- 1
- Preferred Name
- Ent-18-acetoxy-8(14)-pimarene-15s,16-diol
- Name En
- Pubchem Id
- 5322120
- Smiles Canonical
- CC(=O)OCC1(CCCC2(C1CCC3=CC(CCC32)(C)C(CO)O)C)C
- Molecular Formula
- C22H36O4
- Molecular Weight
- 364.5260
- Inchikey
- RNAJZYMCKHMPRN-RLMFVBPZSA-N
- Inchi
- InChI=1S/C22H36O4/c1-15(24)26-14-21(3)9-5-10-22(4)17-8-11-20(2,19(25)13-23)12-16(17)6-7-18(21)22/h12,17-19,23,25H,5-11,13-14H2,1-4H3/t17-,18-,19+,20+,21-,22?/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@]1(CCCC2([C@@H]1CCC3=C[C@@](CC[C@H]32)(C)[C@H](CO)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8519
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ent-18-acetoxy-8(14)-pimarene-15s,16-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ent-18-acetoxy-8(14)-pimarene-15s,16-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ent-18-Acetoxy-8(14)-pimarene-15S,16-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ent-18-acetoxy-8(14)-pimarene-15s,16-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025143
Npass
NPC13337
Tcmid
276
Pub Chem
5322120
Tcmbank
TCMBANKIN004307
Etcm Ingredient
ent-18-Acetoxy-8(14)-pimarene-15S,16-diol
Itcmdb Generated
ITX-INGREDIENT-4FD139C37AED
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H36O4/c1-15(24)26-14-21(3)9-5-10-22(4)17-8-11-20(2,19(25)13-23)12-16(17)6-7-18(21)22/h12,17-19,23,25H,5-11,13-14H2,1-4H3/t17-,18-,19+,20+,21-,22?/m1/s1
Mol Wt
364.5260000000001
Smiles
CC(=O)OCC1(CCCC2(C1CCC3=CC(CCC32)(C)C(CO)O)C)C
Mol Log P
3.851900000000004
In Ch Ikey
RNAJZYMCKHMPRN-RLMFVBPZSA-N
Num Hdonors
2
Drug Likeness
0.587
Num Hacceptors
4
Isomeric Smiles
CC(=O)OC[C@]1(CCCC2([C@@H]1CCC3=C[C@@](CC[C@H]32)(C)[C@H](CO)O)C)C
Canonical Smiles
CC(=O)OCC1(CCCC2(C1CCC3=CC(CCC32)(C)C(CO)O)C)C
Molecular Weight
364.260
Molecular Formula
C22H36O4
Molecular Formula
C22H36O4
Molecular Formula
C22H36O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.694
Quantitative Estimate Of Drug Likeness（Qed）
0.587