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
- 8279
- Core Entity Id
- 12374
- Source Entity Count
- 1
- Preferred Name
- 7beta-hydroxymanoyl oxide
- Name En
- Pubchem Id
- 21575986
- Smiles Canonical
- CC1(CCCC2(C1CC(C3(C2CCC(O3)(C)C=C)C)O)C)C
- Molecular Formula
- C20H34O2
- Molecular Weight
- 306.4900
- Inchikey
- ZDNBQBRCMOVBQP-RBLKCTMESA-N
- Inchi
- InChI=1S/C20H34O2/c1-7-18(4)12-9-14-19(5)11-8-10-17(2,3)15(19)13-16(21)20(14,6)22-18/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15+,16+,18+,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3C[C@@H]([C@]2(O1)C)O)(C)C)C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.7136
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-beta-Hydroxymanoyl oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7beta-hydroxymanoyl oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7beta-hydroxymanoyl oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
7-beta-Hydroxymanoyl oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013113
Npass
NPC96547
Tcmid
10359
Pub Chem
21575986
Etcm Ingredient
7-beta-Hydroxymanoyl oxide
Itcmdb Generated
ITX-INGREDIENT-E63E340FFA55
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O2/c1-7-18(4)12-9-14-19(5)11-8-10-17(2,3)15(19)13-16(21)20(14,6)22-18/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15+,16+,18+,19-,20+/m1/s1
Mol Wt
306.4900000000001
Mol Log P
4.713600000000005
In Ch Ikey
ZDNBQBRCMOVBQP-RBLKCTMESA-N
Num Hdonors
1
Drug Likeness
0.711
Num Hacceptors
2
Isomeric Smiles
C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3C[C@@H]([C@]2(O1)C)O)(C)C)C)C=C
Canonical Smiles
CC1(CCCC2(C1CC(C3(C2CCC(O3)(C)C=C)C)O)C)C
Molecular Weight
306.260
Molecular Formula
C20H34O2
Molecular Formula
C20H34O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.767
Quantitative Estimate Of Drug Likeness（Qed）
0.711