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
- 36154
- Core Entity Id
- 43375
- Source Entity Count
- 1
- Preferred Name
- Undecenyl phenanthrene
- Name En
- Pubchem Id
- 14280045
- Smiles Canonical
- CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCC=C
- Molecular Formula
- C29H44O2
- Molecular Weight
- 424.6690
- Inchikey
- AZZVQRJUIXNDDK-LIHJZYAESA-N
- Inchi
- InChI=1S/C29H44O2/c1-3-4-5-6-7-8-9-10-11-12-21-19-22-20-23(30)13-14-24(22)25-17-18-29(2)26(28(21)25)15-16-27(29)31/h3,13-14,20-21,25-28,30-31H,1,4-12,15-19H2,2H3/t21-,25-,26+,27+,28-,29+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCC=C
- Cas Id
- Ob Score
- Mol Logp
- 7.5322
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Undecenyl phenanthrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Undecenyl phenanthrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Undecenyl phenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Undecenyl phenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
落地生根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO DI SHENG GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Air-plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1627614
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1627614
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
落地生根LUO DI SHENG GENAir-plantCHEMBL1627614
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047541
Tcmid
22207
Pub Chem
14280045
Tcmbank
TCMBANKIN047747
Etcm Ingredient
Undecenyl phenanthrene
Itcmdb Generated
ITX-INGREDIENT-71335195821B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O2/c1-3-4-5-6-7-8-9-10-11-12-21-19-22-20-23(30)13-14-24(22)25-17-18-29(2)26(28(21)25)15-16-27(29)31/h3,13-14,20-21,25-28,30-31H,1,4-12,15-19H2,2H3/t21-,25-,26+,27+,28-,29+/m1/s1
Mol Wt
424.6690000000004
Mol Log P
7.532200000000008
In Ch Ikey
AZZVQRJUIXNDDK-LIHJZYAESA-N
Tcm Name
落地生根
Tcm Name2
LUO DI SHENG GEN
Mol2 Path
/TCM_database/2007_3d_all/22223.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Air-plant
Drug Likeness
0.301
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCC=C
Canonical Smiles
CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCC=C
Herb Alias Names
CHEMBL1627614
Molecular Weight
330.230
Molecular Formula
C25H30
Molecular Formula
C29H44O2
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.461
Quantitative Estimate Of Drug Likeness（Qed）
0.202