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
- 14696
- Core Entity Id
- 19498
- Source Entity Count
- 1
- Preferred Name
- Cis-neoabienol
- Name En
- Pubchem Id
- 5320045
- Smiles Canonical
- CC=C(C)C=CC1C2(CCCC(C2CCC1(C)O)(C)C)C
- Molecular Formula
- C20H34O
- Molecular Weight
- 290.4910
- Inchikey
- FUOYNUQYIXMTMU-VIZKELAOSA-N
- Inchi
- InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9-10,16-17,21H,8,11-14H2,1-6H3/b10-9-,15-7+/t16?,17?,19-,20+/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C=C\C1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5024
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-neoabienol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-neoabienol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cis-Neoabienol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-neoabienol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020895
Npass
NPC229465
Tcmid
15324
Pub Chem
5320045
Tcmbank
TCMBANKIN021153
Etcm Ingredient
cis-Neoabienol
Itcmdb Generated
ITX-INGREDIENT-6C8C459ED00B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9-10,16-17,21H,8,11-14H2,1-6H3/b10-9-,15-7+/t16?,17?,19-,20+/m0/s1
Mol Wt
290.491
Smiles
CC=C(C)C=CC1C2(CCCC(C2CCC1(C)O)(C)C)C
Mol Log P
5.502400000000007
In Ch Ikey
FUOYNUQYIXMTMU-VIZKELAOSA-N
Num Hdonors
1
Drug Likeness
0.665
Num Hacceptors
1
Isomeric Smiles
C/C=C(\C)/C=C\C1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C
Canonical Smiles
CC=C(C)C=CC1C2(CCCC(C2CCC1(C)O)(C)C)C
Molecular Weight
290.260
Molecular Formula
C20H34O
Molecular Formula
C20H34O
Molecular Formula
C20H34O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.101
Quantitative Estimate Of Drug Likeness（Qed）
0.665