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
- 17649
- Core Entity Id
- 22788
- Source Entity Count
- 1
- Preferred Name
- Dulcidiol
- Name En
- Pubchem Id
- 21672084
- Smiles Canonical
- CC12CCC3(C1)C(CC(C4C3(CCCC4(C)CO)C)OC(=O)C5=CC=CC=C5)CC2O
- Molecular Formula
- C27H38O4
- Molecular Weight
- 426.5970
- Inchikey
- GRHQTTJLYWYUIY-HFCWVSNDSA-N
- Inchi
- InChI=1S/C27H38O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-22,28-29H,7,10-17H2,1-3H3/t19-,20+,21-,22-,24-,25-,26-,27-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)C[C@@H]2O
- Cas Id
- Ob Score
- Mol Logp
- 4.9781
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dulcidiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dulcidiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dulcidiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dulcidiol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024544
Tcmid
6620
Pub Chem
21672084
Tcmbank
TCMBANKIN049284
Etcm Ingredient
Dulcidiol
Itcmdb Generated
ITX-INGREDIENT-09E2DF759A6F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H38O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-22,28-29H,7,10-17H2,1-3H3/t19-,20+,21-,22-,24-,25-,26-,27-/m0/s1
Mol Wt
426.5970000000002
Smiles
CC12CCC3(C1)C(CC(C4C3(CCCC4(C)CO)C)OC(=O)C5=CC=CC=C5)CC2O
Mol Log P
4.978100000000006
In Ch Ikey
GRHQTTJLYWYUIY-HFCWVSNDSA-N
Mol2 Path
/TCM_database/2007_3d_all/06621.mol2
Reference
4703
Num Hdonors
2
Drug Likeness
0.669
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)C[C@@H]2O
Canonical Smiles
CC12CCC3(C1)C(CC(C4C3(CCCC4(C)CO)C)OC(=O)C5=CC=CC=C5)CC2O
Molecular Weight
426.280
Molecular Weight
426.6 g/mol
Molecular Formula
C27H38O4
Molecular Formula
C27H38O4
Molecular Formula
C27H38O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.260
Quantitative Estimate Of Drug Likeness（Qed）
0.669