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
- 1440
- Core Entity Id
- 4791
- Source Entity Count
- 1
- Preferred Name
- 2-acetoxy-3-hydroxy-labda-8(17),12(e),14-triene
- Name En
- Pubchem Id
- 10893376
- Smiles Canonical
- CC(=CCC1C(=C)CCC2C1(CC(C(C2(C)C)O)OC(=O)C)C)C=C
- Molecular Formula
- C22H34O3
- Molecular Weight
- 346.5110
- Inchikey
- NEEBXCYCZYWRJT-KPCHNIOPSA-N
- Inchi
- InChI=1S/C22H34O3/c1-8-14(2)9-11-17-15(3)10-12-19-21(5,6)20(24)18(25-16(4)23)13-22(17,19)7/h8-9,17-20,24H,1,3,10-13H2,2,4-7H3/b14-9-/t17-,18+,19-,20-,22+/m1/s1
- Isomeric Smiles
- C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(C[C@@H]([C@H](C2(C)C)O)OC(=O)C)C)/C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.8200
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Acetoxy-3-hydroxy-labda-8(17),12(E),14-triene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-acetoxy-3-hydroxy-labda-8(17),12(e),14-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-acetoxy-3-hydroxy-labda-8(17),12(e),14-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-acetoxy-3-hydroxy-labda-8(17),12(e),14-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005108
Npass
NPC125044
Tcmid
225
Pub Chem
10893376
Tcmbank
TCMBANKIN044761
Etcm Ingredient
2-Acetoxy-3-hydroxy-labda-8(17),12(E),14-triene
Itcmdb Generated
ITX-INGREDIENT-40A67F936510
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H34O3/c1-8-14(2)9-11-17-15(3)10-12-19-21(5,6)20(24)18(25-16(4)23)13-22(17,19)7/h8-9,17-20,24H,1,3,10-13H2,2,4-7H3/b14-9-/t17-,18+,19-,20-,22+/m1/s1
Mol Wt
346.5110000000001
Smiles
CC(=CCC1C(=C)CCC2C1(CC(C(C2(C)C)O)OC(=O)C)C)C=C
Mol Log P
4.820000000000005
In Ch Ikey
NEEBXCYCZYWRJT-KPCHNIOPSA-N
Mol2 Path
/TCM_database/2007_3d_all/00225.mol2
Reference
5121
Num Hdonors
1
Drug Likeness
0.451
Num Hacceptors
3
Isomeric Smiles
C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(C[C@@H]([C@H](C2(C)C)O)OC(=O)C)C)/C=C
Canonical Smiles
CC(=CCC1C(=C)CCC2C1(CC(C(C2(C)C)O)OC(=O)C)C)C=C
Molecular Weight
346.250
Molecular Formula
C22H34O3
Molecular Formula
C22H34O3
Molecular Formula
C22H34O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.451