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
- 38085
- Core Entity Id
- 61727
- Source Entity Count
- 1
- Preferred Name
- (?)-12-hydroxy-o-methylcaryachine
- Name En
- Pubchem Id
- 10948236
- Smiles Canonical
- CN1C2CC3=CC4=C(C=C3C1(CC5=CC(=C(C=C25)OC)OC)O)OCO4
- Molecular Formula
- C20H21NO5
- Molecular Weight
- 355.3900
- Inchikey
- VUKPRDVYZZFSQO-MGPUTAFESA-N
- Inchi
- InChI=1S/C20H21NO5/c1-21-15-4-11-5-18-19(26-10-25-18)8-14(11)20(21,22)9-12-6-16(23-2)17(24-3)7-13(12)15/h5-8,15,22H,4,9-10H2,1-3H3/t15-,20+/m0/s1
- Isomeric Smiles
- CN1[C@H]2CC3=CC4=C(C=C3[C@@]1(CC5=CC(=C(C=C25)OC)OC)O)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 2.3629
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-12-Hydroxy-O-methylcaryachine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-12-hydroxy-o-methylcaryachine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-12-hydroxy-o-methylcaryachine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-12-hydroxy-o-methylcaryachine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(-)-12-Hydroxy-O-methylcaryachine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000885
Npass
NPC159082
Tcmid
10479
Pub Chem
10948236
Tcmbank
TCMBANKIN027257
Etcm Ingredient
(-)-12-Hydroxy-O-methylcaryachine
Itcmdb Generated
ITX-INGREDIENT-DFCD5B74AF27
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H21NO5/c1-21-15-4-11-5-18-19(26-10-25-18)8-14(11)20(21,22)9-12-6-16(23-2)17(24-3)7-13(12)15/h5-8,15,22H,4,9-10H2,1-3H3/t15-,20+/m0/s1
Mol Wt
355.3900000000001
Smiles
CN1C2CC3=CC4=C(C=C3C1(CC5=CC(=C(C=C25)OC)OC)O)OCO4
Mol Log P
2.362900000000001
In Ch Ikey
VUKPRDVYZZFSQO-MGPUTAFESA-N
Num Hdonors
1
Drug Likeness
0.892
Num Hacceptors
6
Isomeric Smiles
CN1[C@H]2CC3=CC4=C(C=C3[C@@]1(CC5=CC(=C(C=C25)OC)OC)O)OCO4
Canonical Smiles
CN1C2CC3=CC4=C(C=C3C1(CC5=CC(=C(C=C25)OC)OC)O)OCO4
Molecular Weight
355.140
Molecular Formula
C20H21NO5
Molecular Formula
C20H21NO5
Molecular Formula
C20H21NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.892