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
- 1206
- Core Entity Id
- 4534
- Source Entity Count
- 1
- Preferred Name
- 26,27-bisnor-8,14-dioxo-alpha-onocerin
- Name En
- Pubchem Id
- 102590040
- Smiles Canonical
- CCCCCCCCN1C2=C(C=C(C=C2)C=CC3=CC=C(C=C3)C4=C5C=CC(=C(C6=NC(=C(C7=CC=C(N7)C(=C8C=CC4=N8)C9=CC=C(C=C9)C=CC2=CC3=C(C=C2)N(C2=CC=CC=C2S3)CCCCCCCC)C2=CC=C(C=C2)C=CC2=CC3=C(C=C2)N(C2=CC=CC=C2S3)CCCCCCCC)C=C6)C2=CC=C(C=C2)C=CC2=CC3=C(C=C2)N(C2=CC=CC=C2S3)CCCCCCCC)N5)SC2=CC=CC=C21
- Molecular Formula
- C132H130N8S4
- Molecular Weight
- 1956.8160
- Inchikey
- FDLKVURMNZFNEC-GMXSDOQRSA-N
- Inchi
- InChI=1S/C132H130N8S4/c1-5-9-13-17-21-33-85-137-113-37-25-29-41-121(113)141-125-89-97(61-81-117(125)137)49-45-93-53-65-101(66-54-93)129-105-73-75-107(133-105)130(102-67-55-94(56-68-102)46-50-98-62-82-118-126(90-98)142-122-42-30-26-38-114(122)138(118)86-34-22-18-14-10-6-2)109-77-79-111(135-109)132(104-71-59-96(60-72-104)48-52-100-64-84-120-128(92-100)144-124-44-32-28-40-116(124)140(120)88-36-24-20-16-12-8-4)112-80-78-110(136-112)131(108-76-74-106(129)134-108)103-69-57-95(58-70-103)47-51-99-63-83-119-127(91-99)143-123-43-31-27-39-115(123)139(119)87-35-23-19-15-11-7-3/h25-32,37-84,89-92,133,136H,5-24,33-36,85-88H2,1-4H3/b49-45+,50-46+,51-47+,52-48+,129-105?,129-106?,130-107?,130-109?,131-108?,131-110?,132-111?,132-112?
- Isomeric Smiles
- CCCCCCCCN1C2=CC=CC=C2SC3=C1C=CC(=C3)/C=C/C4=CC=C(C=C4)C5=C6NC(=C(C7=NC(=C(C8=CC=C(N8)C(=C9N=C5C=C9)C1=CC=C(C=C1)/C=C/C1=CC2=C(N(C3=CC=CC=C3S2)CCCCCCCC)C=C1)C1=CC=C(C=C1)/C=C/C1=CC2=C(N(C3=CC=CC=C3S2)CCCCCCCC)C=C1)C=C7)C1=CC=C(C=C1)/C=C/C1=CC2=C(N(C3=CC=CC=C3S2)CCCCCCCC)C=C1)C=C6
- Cas Id
- Ob Score
- Mol Logp
- 39.8580
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 40
- Drug Likeness
- 0.0290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
26,27-bisnor-8,14-dioxo-alpha-onocerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
26,27-bisnor-8,14-dioxo-alpha-onocerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004838
Tcmid
2487
Pub Chem
102590040
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C132H130N8S4/c1-5-9-13-17-21-33-85-137-113-37-25-29-41-121(113)141-125-89-97(61-81-117(125)137)49-45-93-53-65-101(66-54-93)129-105-73-75-107(133-105)130(102-67-55-94(56-68-102)46-50-98-62-82-118-126(90-98)142-122-42-30-26-38-114(122)138(118)86-34-22-18-14-10-6-2)109-77-79-111(135-109)132(104-71-59-96(60-72-104)48-52-100-64-84-120-128(92-100)144-124-44-32-28-40-116(124)140(120)88-36-24-20-16-12-8-4)112-80-78-110(136-112)131(108-76-74-106(129)134-108)103-69-57-95(58-70-103)47-51-99-63-83-119-127(91-99)143-123-43-31-27-39-115(123)139(119)87-35-23-19-15-11-7-3/h25-32,37-84,89-92,133,136H,5-24,33-36,85-88H2,1-4H3/b49-45+,50-46+,51-47+,52-48+,129-105?,129-106?,130-107?,130-109?,131-108?,131-110?,132-111?,132-112?
Mol Wt
1956.816
Mol Log P
39.85799999999993
In Ch Ikey
FDLKVURMNZFNEC-GMXSDOQRSA-N
Num Hdonors
2
Drug Likeness
0.029
Num Hacceptors
10
Isomeric Smiles
CCCCCCCCN1C2=CC=CC=C2SC3=C1C=CC(=C3)/C=C/C4=CC=C(C=C4)C5=C6NC(=C(C7=NC(=C(C8=CC=C(N8)C(=C9N=C5C=C9)C1=CC=C(C=C1)/C=C/C1=CC2=C(N(C3=CC=CC=C3S2)CCCCCCCC)C=C1)C1=CC=C(C=C1)/C=C/C1=CC2=C(N(C3=CC=CC=C3S2)CCCCCCCC)C=C1)C=C7)C1=CC=C(C=C1)/C=C/C1=CC2=C(N(C3=CC=CC=C3S2)CCCCCCCC)C=C1)C=C6
Canonical Smiles
CCCCCCCCN1C2=C(C=C(C=C2)C=CC3=CC=C(C=C3)C4=C5C=CC(=C(C6=NC(=C(C7=CC=C(N7)C(=C8C=CC4=N8)C9=CC=C(C=C9)C=CC2=CC3=C(C=C2)N(C2=CC=CC=C2S3)CCCCCCCC)C2=CC=C(C=C2)C=CC2=CC3=C(C=C2)N(C2=CC=CC=C2S3)CCCCCCCC)C=C6)C2=CC=C(C=C2)C=CC2=CC3=C(C=C2)N(C2=CC=CC=C2S3)CCCCCCCC)N5)SC2=CC=CC=C21
Molecular Formula
C132H130N8S4
Num Rotatable Bonds
40