Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3162
- Core Entity Id
- 6702
- Source Entity Count
- 1
- Preferred Name
- 3,3’-bis(6-methoxychroman)
- Name En
- Pubchem Id
- 5315480
- Smiles Canonical
- COC1=CC2=C(C=C1)OCC(C2)C3CC4=C(C=CC(=C4)OC)OC3
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- JIOZHCBHVFCIAC-IYBDPMFKSA-N
- Inchi
- InChI=1S/C20H22O4/c1-21-17-3-5-19-13(9-17)7-15(11-23-19)16-8-14-10-18(22-2)4-6-20(14)24-12-16/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+
- Isomeric Smiles
- COC1=CC2=C(C=C1)OC[C@@H](C2)[C@H]3CC4=C(C=CC(=C4)OC)OC3
- Cas Id
- Ob Score
- Mol Logp
- 3.5062
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3’-Bis(6-methoxychroman)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3’-bis(6-methoxychroman)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3’-bis(6-methoxychroman)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3’-bis(6-methoxychroman)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007157
Npass
NPC311378
Tcmid
2481
Pub Chem
5315480
Tcmbank
TCMBANKIN040434
Etcm Ingredient
3,3’-Bis(6-methoxychroman)
Itcmdb Generated
ITX-INGREDIENT-6EB340A5AA02
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O4/c1-21-17-3-5-19-13(9-17)7-15(11-23-19)16-8-14-10-18(22-2)4-6-20(14)24-12-16/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+
Mol Wt
326.3920000000001
Smiles
COC1=CC2=C(C=C1)OCC(C2)C3CC4=C(C=CC(=C4)OC)OC3
Mol Log P
3.506200000000002
In Ch Ikey
JIOZHCBHVFCIAC-IYBDPMFKSA-N
Mol2 Path
/TCM_database/2007_3d_all/02481.mol2
Reference
2197
Num Hdonors
0
Drug Likeness
0.865
Num Hacceptors
4
Isomeric Smiles
COC1=CC2=C(C=C1)OC[C@@H](C2)[C@H]3CC4=C(C=CC(=C4)OC)OC3
Canonical Smiles
COC1=CC2=C(C=C1)OCC(C2)C3CC4=C(C=CC(=C4)OC)OC3
Molecular Weight
326.150
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.765
Quantitative Estimate Of Drug Likeness（Qed）
0.865