Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32103
- Core Entity Id
- 38872
- Source Entity Count
- 1
- Preferred Name
- Rubescensin h
- Name En
- Pubchem Id
- 5321012
- Smiles Canonical
- CC1(CCCC23C1C(C(C45C2C(CC(C4O)C(=C)C5O)OC=O)(OC3)O)O)C
- Molecular Formula
- C21H30O7
- Molecular Weight
- 394.4640
- Inchikey
- IAWPGKBSEHHYQH-UENPLYCUSA-N
- Inchi
- InChI=1S/C21H30O7/c1-10-11-7-12(27-9-22)13-19-6-4-5-18(2,3)14(19)17(25)21(26,28-8-19)20(13,15(10)23)16(11)24/h9,11-17,23-26H,1,4-8H2,2-3H3/t11-,12?,13-,14+,15?,16?,17-,19?,20-,21-/m0/s1
- Isomeric Smiles
- CC1(CCCC23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2C(C[C@H](C4O)C(=C)C5O)OC=O)(OC3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.3481
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubescensin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rubescensin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rubescensin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rubescensin h
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042524
Npass
NPC39365
Tcmid
18962
Pub Chem
5321012
Tcmbank
TCMBANKIN005597
Etcm Ingredient
Rubescensin H
Itcmdb Generated
ITX-INGREDIENT-37ED660CDD73
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O7/c1-10-11-7-12(27-9-22)13-19-6-4-5-18(2,3)14(19)17(25)21(26,28-8-19)20(13,15(10)23)16(11)24/h9,11-17,23-26H,1,4-8H2,2-3H3/t11-,12?,13-,14+,15?,16?,17-,19?,20-,21-/m0/s1
Mol Wt
394.4640000000001
Smiles
CC1(CCCC23C1C(C(C45C2C(CC(C4O)C(=C)C5O)OC=O)(OC3)O)O)C
Mol Log P
0.3480999999999999
In Ch Ikey
IAWPGKBSEHHYQH-UENPLYCUSA-N
Num Hdonors
4
Drug Likeness
0.394
Num Hacceptors
7
Isomeric Smiles
CC1(CCCC23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2C(C[C@H](C4O)C(=C)C5O)OC=O)(OC3)O)O)C
Canonical Smiles
CC1(CCCC23C1C(C(C45C2C(CC(C4O)C(=C)C5O)OC=O)(OC3)O)O)C
Molecular Weight
394.200
Molecular Formula
C21H30O7
Molecular Formula
C21H30O7
Molecular Formula
C21H30O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.986
Quantitative Estimate Of Drug Likeness（Qed）
0.394