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
- 30591
- Core Entity Id
- 37186
- Source Entity Count
- 1
- Preferred Name
- Premarrubenol
- Name En
- Pubchem Id
- 101062384
- Smiles Canonical
- CC1CC(C2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)CO)O
- Molecular Formula
- C20H32O4
- Molecular Weight
- 336.4720
- Inchikey
- UFGOIVNQFWJKPR-CDQIMUCNSA-N
- Inchi
- InChI=1S/C20H32O4/c1-14-11-15(22)16-17(2,12-21)5-4-6-18(16,3)20(14)8-7-19(24-20)9-10-23-13-19/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3/t14-,15-,16+,17-,18+,19?,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@@]13CCC4(O3)COC=C4)C)(C)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0240
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Premarrubenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Premarrubenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Premarrubenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Premarrubenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白花夏至草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA XIA ZHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Lagopsis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白花夏至草BAI HUA XIA ZHI CAOWhiteflower Lagopsis
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040696
Npass
NPC76010
Tcmid
17798
Pub Chem
101062384
Tcmbank
TCMBANKIN037523
Etcm Ingredient
Premarrubenol
Itcmdb Generated
ITX-INGREDIENT-992A357E09F2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O4/c1-14-11-15(22)16-17(2,12-21)5-4-6-18(16,3)20(14)8-7-19(24-20)9-10-23-13-19/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3/t14-,15-,16+,17-,18+,19?,20-/m1/s1
Mol Wt
336.472
Mol Log P
3.024000000000003
In Ch Ikey
UFGOIVNQFWJKPR-CDQIMUCNSA-N
Tcm Name
白花夏至草
Tcm Name2
BAI HUA XIA ZHI CAO
Mol2 Path
/TCM_database/2007_3d_all/17812.mol2
Reference
15215355
Num Hdonors
2
Tcm Name En
Whiteflower Lagopsis
Drug Likeness
0.773
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@@]13CCC4(O3)COC=C4)C)(C)CO)O
Canonical Smiles
CC1CC(C2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)CO)O
Molecular Weight
336.230
Molecular Weight
336.5 g/mol
Molecular Formula
C20H32O4
Molecular Formula
C20H32O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.773