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
- 8198
- Core Entity Id
- 12284
- Source Entity Count
- 1
- Preferred Name
- 7alpha,18-diacetoxy-13beta-methoxyabiet-8(14)-ene
- Name En
- Pubchem Id
- 23251064
- Smiles Canonical
- CC(C)C1(CCC2C(=C1)C(CC3C2(CCCC3(C)COC(=O)C)C)OC(=O)C)OC
- Molecular Formula
- C25H40O5
- Molecular Weight
- 420.5900
- Inchikey
- AJRWAVGXZFZZSG-YCBFDDBMSA-N
- Inchi
- InChI=1S/C25H40O5/c1-16(2)25(28-7)12-9-20-19(14-25)21(30-18(4)27)13-22-23(5,15-29-17(3)26)10-8-11-24(20,22)6/h14,16,20-22H,8-13,15H2,1-7H3/t20-,21+,22-,23-,24+,25+/m0/s1
- Isomeric Smiles
- CC(C)[C@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)OC(=O)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.0752
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7alpha,18-diacetoxy-13beta-methoxyabiet-8(14)-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7alpha,18-diacetoxy-13beta-methoxyabiet-8(14)-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013029
Npass
NPC209093
Tcmid
5312
Pub Chem
23251064
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H40O5/c1-16(2)25(28-7)12-9-20-19(14-25)21(30-18(4)27)13-22-23(5,15-29-17(3)26)10-8-11-24(20,22)6/h14,16,20-22H,8-13,15H2,1-7H3/t20-,21+,22-,23-,24+,25+/m0/s1
Mol Wt
420.5900000000002
Mol Log P
5.075200000000005
In Ch Ikey
AJRWAVGXZFZZSG-YCBFDDBMSA-N
Num Hdonors
0
Drug Likeness
0.459
Num Hacceptors
5
Isomeric Smiles
CC(C)[C@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)OC(=O)C)OC
Canonical Smiles
CC(C)C1(CCC2C(=C1)C(CC3C2(CCCC3(C)COC(=O)C)C)OC(=O)C)OC
Molecular Formula
C25H40O5
Num Rotatable Bonds
5