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
- 34448
- Core Entity Id
- 41486
- Source Entity Count
- 1
- Preferred Name
- Taiwaninal
- Name En
- Pubchem Id
- 12148908
- Smiles Canonical
- CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCC(C(C3C(O2)O)(C)C)O)C)O
- Molecular Formula
- C20H28O5
- Molecular Weight
- 348.4390
- Inchikey
- VJKPKHCYTDHLAE-RDOJZNBBSA-N
- Inchi
- InChI=1S/C20H28O5/c1-10(2)12-8-11(9-21)14-16(15(12)23)25-18(24)17-19(3,4)13(22)6-7-20(14,17)5/h8-10,13,17-18,22-24H,6-7H2,1-5H3/t13-,17-,18+,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CC[C@@H](C([C@@H]3[C@@H](O2)O)(C)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0937
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taiwaninal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taiwaninal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taiwaninal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taiwaninal
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045422
Npass
NPC296193
Tcmid
20626
Pub Chem
12148908
Tcmbank
TCMBANKIN042370
Etcm Ingredient
Taiwaninal
Itcmdb Generated
ITX-INGREDIENT-9458B104B804
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O5/c1-10(2)12-8-11(9-21)14-16(15(12)23)25-18(24)17-19(3,4)13(22)6-7-20(14,17)5/h8-10,13,17-18,22-24H,6-7H2,1-5H3/t13-,17-,18+,20+/m0/s1
Mol Wt
348.439
Smiles
CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCC(C(C3C(O2)O)(C)C)O)C)O
Mol Log P
3.093700000000002
In Ch Ikey
VJKPKHCYTDHLAE-RDOJZNBBSA-N
Mol2 Path
/TCM_database/2007_3d_all/20642.mol2
Reference
2526
Num Hdonors
3
Drug Likeness
0.715
Num Hacceptors
5
Isomeric Smiles
CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CC[C@@H](C([C@@H]3[C@@H](O2)O)(C)C)O)C)O
Canonical Smiles
CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCC(C(C3C(O2)O)(C)C)O)C)O
Molecular Weight
348.190
Molecular Weight
348.4 g/mol
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.854
Quantitative Estimate Of Drug Likeness（Qed）
0.715