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
- 8199
- Core Entity Id
- 12285
- Source Entity Count
- 1
- Preferred Name
- 7alpha,18-diacetoxy,9beta,13beta-epi-dioxiabiet-8(14)-ene
- Name En
- Pubchem Id
- 11350671
- Smiles Canonical
- CC(C)C12CCC3(C(=C1)C(CC4C3(CCCC4(C)COC(=O)C)C)OC(=O)C)OO2
- Molecular Formula
- C24H36O6
- Molecular Weight
- 420.5460
- Inchikey
- VORHAOSDGGICSS-XIOQGWQRSA-N
- Inchi
- InChI=1S/C24H36O6/c1-15(2)23-10-11-24(30-29-23)18(13-23)19(28-17(4)26)12-20-21(5,14-27-16(3)25)8-7-9-22(20,24)6/h13,15,19-20H,7-12,14H2,1-6H3/t19-,20+,21+,22+,23-,24+/m1/s1
- Isomeric Smiles
- CC(C)[C@@]12CC[C@@]3(C(=C1)[C@@H](C[C@@H]4[C@@]3(CCC[C@@]4(C)COC(=O)C)C)OC(=O)C)OO2
- Cas Id
- Ob Score
- Mol Logp
- 4.5132
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7alpha,18-diacetoxy,9beta,13beta-epi-dioxiabiet-8(14)-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7alpha,18-diacetoxy,9beta,13beta-epi-dioxiabiet-8(14)-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013030
Tcmid
5294
Pub Chem
11350671
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H36O6/c1-15(2)23-10-11-24(30-29-23)18(13-23)19(28-17(4)26)12-20-21(5,14-27-16(3)25)8-7-9-22(20,24)6/h13,15,19-20H,7-12,14H2,1-6H3/t19-,20+,21+,22+,23-,24+/m1/s1
Mol Wt
420.5460000000002
Mol Log P
4.513200000000005
In Ch Ikey
VORHAOSDGGICSS-XIOQGWQRSA-N
Num Hdonors
0
Drug Likeness
0.378
Num Hacceptors
6
Isomeric Smiles
CC(C)[C@@]12CC[C@@]3(C(=C1)[C@@H](C[C@@H]4[C@@]3(CCC[C@@]4(C)COC(=O)C)C)OC(=O)C)OO2
Canonical Smiles
CC(C)C12CCC3(C(=C1)C(CC4C3(CCCC4(C)COC(=O)C)C)OC(=O)C)OO2
Molecular Formula
C24H36O6
Num Rotatable Bonds
4